Starting phenix.real_space_refine on Thu Feb 22 06:03:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wmp_32616/02_2024/7wmp_32616.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 396 5.16 5 C 62148 2.51 5 N 16680 2.21 5 O 18960 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a GLU 54": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "a GLU 208": "OE1" <-> "OE2" Residue "a GLU 209": "OE1" <-> "OE2" Residue "a ARG 222": "NH1" <-> "NH2" Residue "a GLU 287": "OE1" <-> "OE2" Residue "a GLU 296": "OE1" <-> "OE2" Residue "a ARG 311": "NH1" <-> "NH2" Residue "a GLU 337": "OE1" <-> "OE2" Residue "a GLU 447": "OE1" <-> "OE2" Residue "a GLU 458": "OE1" <-> "OE2" Residue "a GLU 492": "OE1" <-> "OE2" Residue "a GLU 506": "OE1" <-> "OE2" Residue "a GLU 526": "OE1" <-> "OE2" Residue "a GLU 549": "OE1" <-> "OE2" Residue "b GLU 54": "OE1" <-> "OE2" Residue "b GLU 145": "OE1" <-> "OE2" Residue "b GLU 208": "OE1" <-> "OE2" Residue "b GLU 209": "OE1" <-> "OE2" Residue "b ARG 222": "NH1" <-> "NH2" Residue "b GLU 287": "OE1" <-> "OE2" Residue "b GLU 296": "OE1" <-> "OE2" Residue "b ARG 311": "NH1" <-> "NH2" Residue "b GLU 337": "OE1" <-> "OE2" Residue "b GLU 447": "OE1" <-> "OE2" Residue "b GLU 458": "OE1" <-> "OE2" Residue "b GLU 492": "OE1" <-> "OE2" Residue "b GLU 506": "OE1" <-> "OE2" Residue "b GLU 526": "OE1" <-> "OE2" Residue "b GLU 549": "OE1" <-> "OE2" Residue "c GLU 54": "OE1" <-> "OE2" Residue "c GLU 145": "OE1" <-> "OE2" Residue "c GLU 208": "OE1" <-> "OE2" Residue "c GLU 209": "OE1" <-> "OE2" Residue "c ARG 222": "NH1" <-> "NH2" Residue "c GLU 287": "OE1" <-> "OE2" Residue "c GLU 296": "OE1" <-> "OE2" Residue "c ARG 311": "NH1" <-> "NH2" Residue "c GLU 337": "OE1" <-> "OE2" Residue "c GLU 447": "OE1" <-> "OE2" Residue "c GLU 458": "OE1" <-> "OE2" Residue "c GLU 492": "OE1" <-> "OE2" Residue "c GLU 506": "OE1" <-> "OE2" Residue "c GLU 526": "OE1" <-> "OE2" Residue "c GLU 549": "OE1" <-> "OE2" Residue "d GLU 54": "OE1" <-> "OE2" Residue "d GLU 145": "OE1" <-> "OE2" Residue "d GLU 208": "OE1" <-> "OE2" Residue "d GLU 209": "OE1" <-> "OE2" Residue "d ARG 222": "NH1" <-> "NH2" Residue "d GLU 287": "OE1" <-> "OE2" Residue "d GLU 296": "OE1" <-> "OE2" Residue "d ARG 311": "NH1" <-> "NH2" Residue "d GLU 337": "OE1" <-> "OE2" Residue "d GLU 447": "OE1" <-> "OE2" Residue "d GLU 458": "OE1" <-> "OE2" Residue "d GLU 492": "OE1" <-> "OE2" Residue "d GLU 506": "OE1" <-> "OE2" Residue "d GLU 526": "OE1" <-> "OE2" Residue "d GLU 549": "OE1" <-> "OE2" Residue "e GLU 54": "OE1" <-> "OE2" Residue "e GLU 145": "OE1" <-> "OE2" Residue "e GLU 208": "OE1" <-> "OE2" Residue "e GLU 209": "OE1" <-> "OE2" Residue "e ARG 222": "NH1" <-> "NH2" Residue "e GLU 287": "OE1" <-> "OE2" Residue "e GLU 296": "OE1" <-> "OE2" Residue "e ARG 311": "NH1" <-> "NH2" Residue "e GLU 337": "OE1" <-> "OE2" Residue "e GLU 447": "OE1" <-> "OE2" Residue "e GLU 458": "OE1" <-> "OE2" Residue "e GLU 492": "OE1" <-> "OE2" Residue "e GLU 506": "OE1" <-> "OE2" Residue "e GLU 526": "OE1" <-> "OE2" Residue "e GLU 549": "OE1" <-> "OE2" Residue "f GLU 54": "OE1" <-> "OE2" Residue "f GLU 145": "OE1" <-> "OE2" Residue "f GLU 208": "OE1" <-> "OE2" Residue "f GLU 209": "OE1" <-> "OE2" Residue "f ARG 222": "NH1" <-> "NH2" Residue "f GLU 287": "OE1" <-> "OE2" Residue "f GLU 296": "OE1" <-> "OE2" Residue "f ARG 311": "NH1" <-> "NH2" Residue "f GLU 337": "OE1" <-> "OE2" Residue "f GLU 447": "OE1" <-> "OE2" Residue "f GLU 458": "OE1" <-> "OE2" Residue "f GLU 492": "OE1" <-> "OE2" Residue "f GLU 506": "OE1" <-> "OE2" Residue "f GLU 526": "OE1" <-> "OE2" Residue "f GLU 549": "OE1" <-> "OE2" Residue "g GLU 54": "OE1" <-> "OE2" Residue "g GLU 145": "OE1" <-> "OE2" Residue "g GLU 208": "OE1" <-> "OE2" Residue "g GLU 209": "OE1" <-> "OE2" Residue "g ARG 222": "NH1" <-> "NH2" Residue "g GLU 287": "OE1" <-> "OE2" Residue "g GLU 296": "OE1" <-> "OE2" Residue "g ARG 311": "NH1" <-> "NH2" Residue "g GLU 337": "OE1" <-> "OE2" Residue "g GLU 447": "OE1" <-> "OE2" Residue "g GLU 458": "OE1" <-> "OE2" Residue "g GLU 492": "OE1" <-> "OE2" Residue "g GLU 506": "OE1" <-> "OE2" Residue "g GLU 526": "OE1" <-> "OE2" Residue "g GLU 549": "OE1" <-> "OE2" Residue "h GLU 54": "OE1" <-> "OE2" Residue "h GLU 145": "OE1" <-> "OE2" Residue "h GLU 208": "OE1" <-> "OE2" Residue "h GLU 209": "OE1" <-> "OE2" Residue "h ARG 222": "NH1" <-> "NH2" Residue "h GLU 287": "OE1" <-> "OE2" Residue "h GLU 296": "OE1" <-> "OE2" Residue "h ARG 311": "NH1" <-> "NH2" Residue "h GLU 337": "OE1" <-> "OE2" Residue "h GLU 447": "OE1" <-> "OE2" Residue "h GLU 458": "OE1" <-> "OE2" Residue "h GLU 492": "OE1" <-> "OE2" Residue "h GLU 506": "OE1" <-> "OE2" Residue "h GLU 526": "OE1" <-> "OE2" Residue "h GLU 549": "OE1" <-> "OE2" Residue "i GLU 54": "OE1" <-> "OE2" Residue "i GLU 145": "OE1" <-> "OE2" Residue "i GLU 208": "OE1" <-> "OE2" Residue "i GLU 209": "OE1" <-> "OE2" Residue "i ARG 222": "NH1" <-> "NH2" Residue "i GLU 287": "OE1" <-> "OE2" Residue "i GLU 296": "OE1" <-> "OE2" Residue "i ARG 311": "NH1" <-> "NH2" Residue "i GLU 337": "OE1" <-> "OE2" Residue "i GLU 447": "OE1" <-> "OE2" Residue "i GLU 458": "OE1" <-> "OE2" Residue "i GLU 492": "OE1" <-> "OE2" Residue "i GLU 506": "OE1" <-> "OE2" Residue "i GLU 526": "OE1" <-> "OE2" Residue "i GLU 549": "OE1" <-> "OE2" Residue "j GLU 54": "OE1" <-> "OE2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "j GLU 208": "OE1" <-> "OE2" Residue "j GLU 209": "OE1" <-> "OE2" Residue "j ARG 222": "NH1" <-> "NH2" Residue "j GLU 287": "OE1" <-> "OE2" Residue "j GLU 296": "OE1" <-> "OE2" Residue "j ARG 311": "NH1" <-> "NH2" Residue "j GLU 337": "OE1" <-> "OE2" Residue "j GLU 447": "OE1" <-> "OE2" Residue "j GLU 458": "OE1" <-> "OE2" Residue "j GLU 492": "OE1" <-> "OE2" Residue "j GLU 506": "OE1" <-> "OE2" Residue "j GLU 526": "OE1" <-> "OE2" Residue "j GLU 549": "OE1" <-> "OE2" Residue "k GLU 54": "OE1" <-> "OE2" Residue "k GLU 145": "OE1" <-> "OE2" Residue "k GLU 208": "OE1" <-> "OE2" Residue "k GLU 209": "OE1" <-> "OE2" Residue "k ARG 222": "NH1" <-> "NH2" Residue "k GLU 287": "OE1" <-> "OE2" Residue "k GLU 296": "OE1" <-> "OE2" Residue "k ARG 311": "NH1" <-> "NH2" Residue "k GLU 337": "OE1" <-> "OE2" Residue "k GLU 447": "OE1" <-> "OE2" Residue "k GLU 458": "OE1" <-> "OE2" Residue "k GLU 492": "OE1" <-> "OE2" Residue "k GLU 506": "OE1" <-> "OE2" Residue "k GLU 526": "OE1" <-> "OE2" Residue "k GLU 549": "OE1" <-> "OE2" Residue "l GLU 54": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "l GLU 208": "OE1" <-> "OE2" Residue "l GLU 209": "OE1" <-> "OE2" Residue "l ARG 222": "NH1" <-> "NH2" Residue "l GLU 287": "OE1" <-> "OE2" Residue "l GLU 296": "OE1" <-> "OE2" Residue "l ARG 311": "NH1" <-> "NH2" Residue "l GLU 337": "OE1" <-> "OE2" Residue "l GLU 447": "OE1" <-> "OE2" Residue "l GLU 458": "OE1" <-> "OE2" Residue "l GLU 492": "OE1" <-> "OE2" Residue "l GLU 506": "OE1" <-> "OE2" Residue "l GLU 526": "OE1" <-> "OE2" Residue "l GLU 549": "OE1" <-> "OE2" Residue "m GLU 13": "OE1" <-> "OE2" Residue "m GLU 24": "OE1" <-> "OE2" Residue "m ASP 27": "OD1" <-> "OD2" Residue "m GLU 44": "OE1" <-> "OE2" Residue "m ARG 61": "NH1" <-> "NH2" Residue "m PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 80": "OE1" <-> "OE2" Residue "m ARG 84": "NH1" <-> "NH2" Residue "m ASP 90": "OD1" <-> "OD2" Residue "m GLU 114": "OE1" <-> "OE2" Residue "m GLU 122": "OE1" <-> "OE2" Residue "m TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 155": "OE1" <-> "OE2" Residue "m TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 13": "OE1" <-> "OE2" Residue "n GLU 24": "OE1" <-> "OE2" Residue "n ASP 27": "OD1" <-> "OD2" Residue "n GLU 44": "OE1" <-> "OE2" Residue "n ARG 61": "NH1" <-> "NH2" Residue "n PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 80": "OE1" <-> "OE2" Residue "n ARG 84": "NH1" <-> "NH2" Residue "n ASP 90": "OD1" <-> "OD2" Residue "n GLU 114": "OE1" <-> "OE2" Residue "n GLU 122": "OE1" <-> "OE2" Residue "n TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 155": "OE1" <-> "OE2" Residue "n TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 13": "OE1" <-> "OE2" Residue "o GLU 24": "OE1" <-> "OE2" Residue "o ASP 27": "OD1" <-> "OD2" Residue "o GLU 44": "OE1" <-> "OE2" Residue "o ARG 61": "NH1" <-> "NH2" Residue "o PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 80": "OE1" <-> "OE2" Residue "o ARG 84": "NH1" <-> "NH2" Residue "o ASP 90": "OD1" <-> "OD2" Residue "o GLU 114": "OE1" <-> "OE2" Residue "o GLU 122": "OE1" <-> "OE2" Residue "o TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 155": "OE1" <-> "OE2" Residue "o TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 13": "OE1" <-> "OE2" Residue "p GLU 24": "OE1" <-> "OE2" Residue "p ASP 27": "OD1" <-> "OD2" Residue "p GLU 44": "OE1" <-> "OE2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 80": "OE1" <-> "OE2" Residue "p ARG 84": "NH1" <-> "NH2" Residue "p ASP 90": "OD1" <-> "OD2" Residue "p GLU 114": "OE1" <-> "OE2" Residue "p GLU 122": "OE1" <-> "OE2" Residue "p TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 155": "OE1" <-> "OE2" Residue "p TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 13": "OE1" <-> "OE2" Residue "q GLU 24": "OE1" <-> "OE2" Residue "q ASP 27": "OD1" <-> "OD2" Residue "q GLU 44": "OE1" <-> "OE2" Residue "q ARG 61": "NH1" <-> "NH2" Residue "q PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 80": "OE1" <-> "OE2" Residue "q ARG 84": "NH1" <-> "NH2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "q GLU 114": "OE1" <-> "OE2" Residue "q GLU 122": "OE1" <-> "OE2" Residue "q TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 155": "OE1" <-> "OE2" Residue "q TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 13": "OE1" <-> "OE2" Residue "r GLU 24": "OE1" <-> "OE2" Residue "r ASP 27": "OD1" <-> "OD2" Residue "r GLU 44": "OE1" <-> "OE2" Residue "r ARG 61": "NH1" <-> "NH2" Residue "r PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 80": "OE1" <-> "OE2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r ASP 90": "OD1" <-> "OD2" Residue "r GLU 114": "OE1" <-> "OE2" Residue "r GLU 122": "OE1" <-> "OE2" Residue "r TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 155": "OE1" <-> "OE2" Residue "r TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 13": "OE1" <-> "OE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s ASP 27": "OD1" <-> "OD2" Residue "s GLU 44": "OE1" <-> "OE2" Residue "s ARG 61": "NH1" <-> "NH2" Residue "s PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 80": "OE1" <-> "OE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ASP 90": "OD1" <-> "OD2" Residue "s GLU 114": "OE1" <-> "OE2" Residue "s GLU 122": "OE1" <-> "OE2" Residue "s TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 155": "OE1" <-> "OE2" Residue "s TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 13": "OE1" <-> "OE2" Residue "t GLU 24": "OE1" <-> "OE2" Residue "t ASP 27": "OD1" <-> "OD2" Residue "t GLU 44": "OE1" <-> "OE2" Residue "t ARG 61": "NH1" <-> "NH2" Residue "t PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 80": "OE1" <-> "OE2" Residue "t ARG 84": "NH1" <-> "NH2" Residue "t ASP 90": "OD1" <-> "OD2" Residue "t GLU 114": "OE1" <-> "OE2" Residue "t GLU 122": "OE1" <-> "OE2" Residue "t TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 155": "OE1" <-> "OE2" Residue "t TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 13": "OE1" <-> "OE2" Residue "u GLU 24": "OE1" <-> "OE2" Residue "u ASP 27": "OD1" <-> "OD2" Residue "u GLU 44": "OE1" <-> "OE2" Residue "u ARG 61": "NH1" <-> "NH2" Residue "u PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 80": "OE1" <-> "OE2" Residue "u ARG 84": "NH1" <-> "NH2" Residue "u ASP 90": "OD1" <-> "OD2" Residue "u GLU 114": "OE1" <-> "OE2" Residue "u GLU 122": "OE1" <-> "OE2" Residue "u TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 155": "OE1" <-> "OE2" Residue "u TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 13": "OE1" <-> "OE2" Residue "v GLU 24": "OE1" <-> "OE2" Residue "v ASP 27": "OD1" <-> "OD2" Residue "v GLU 44": "OE1" <-> "OE2" Residue "v ARG 61": "NH1" <-> "NH2" Residue "v PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 80": "OE1" <-> "OE2" Residue "v ARG 84": "NH1" <-> "NH2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "v GLU 114": "OE1" <-> "OE2" Residue "v GLU 122": "OE1" <-> "OE2" Residue "v TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 155": "OE1" <-> "OE2" Residue "v TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 13": "OE1" <-> "OE2" Residue "w GLU 24": "OE1" <-> "OE2" Residue "w ASP 27": "OD1" <-> "OD2" Residue "w GLU 44": "OE1" <-> "OE2" Residue "w ARG 61": "NH1" <-> "NH2" Residue "w PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 80": "OE1" <-> "OE2" Residue "w ARG 84": "NH1" <-> "NH2" Residue "w ASP 90": "OD1" <-> "OD2" Residue "w GLU 114": "OE1" <-> "OE2" Residue "w GLU 122": "OE1" <-> "OE2" Residue "w TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 155": "OE1" <-> "OE2" Residue "w TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 13": "OE1" <-> "OE2" Residue "x GLU 24": "OE1" <-> "OE2" Residue "x ASP 27": "OD1" <-> "OD2" Residue "x GLU 44": "OE1" <-> "OE2" Residue "x ARG 61": "NH1" <-> "NH2" Residue "x PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 80": "OE1" <-> "OE2" Residue "x ARG 84": "NH1" <-> "NH2" Residue "x ASP 90": "OD1" <-> "OD2" Residue "x GLU 114": "OE1" <-> "OE2" Residue "x GLU 122": "OE1" <-> "OE2" Residue "x TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 155": "OE1" <-> "OE2" Residue "x TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 46": "OE1" <-> "OE2" Residue "A GLU 167": "OE1" <-> "OE2" Residue "A GLU 169": "OE1" <-> "OE2" Residue "A GLU 188": "OE1" <-> "OE2" Residue "B GLU 46": "OE1" <-> "OE2" Residue "B GLU 167": "OE1" <-> "OE2" Residue "B GLU 169": "OE1" <-> "OE2" Residue "B GLU 188": "OE1" <-> "OE2" Residue "C GLU 46": "OE1" <-> "OE2" Residue "C GLU 167": "OE1" <-> "OE2" Residue "C GLU 169": "OE1" <-> "OE2" Residue "C GLU 188": "OE1" <-> "OE2" Residue "D GLU 46": "OE1" <-> "OE2" Residue "D GLU 167": "OE1" <-> "OE2" Residue "D GLU 169": "OE1" <-> "OE2" Residue "D GLU 188": "OE1" <-> "OE2" Residue "E GLU 46": "OE1" <-> "OE2" Residue "E GLU 167": "OE1" <-> "OE2" Residue "E GLU 169": "OE1" <-> "OE2" Residue "E GLU 188": "OE1" <-> "OE2" Residue "F GLU 46": "OE1" <-> "OE2" Residue "F GLU 167": "OE1" <-> "OE2" Residue "F GLU 169": "OE1" <-> "OE2" Residue "F GLU 188": "OE1" <-> "OE2" Residue "G GLU 46": "OE1" <-> "OE2" Residue "G GLU 167": "OE1" <-> "OE2" Residue "G GLU 169": "OE1" <-> "OE2" Residue "G GLU 188": "OE1" <-> "OE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H GLU 167": "OE1" <-> "OE2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H GLU 188": "OE1" <-> "OE2" Residue "I GLU 46": "OE1" <-> "OE2" Residue "I GLU 167": "OE1" <-> "OE2" Residue "I GLU 169": "OE1" <-> "OE2" Residue "I GLU 188": "OE1" <-> "OE2" Residue "J GLU 46": "OE1" <-> "OE2" Residue "J GLU 167": "OE1" <-> "OE2" Residue "J GLU 169": "OE1" <-> "OE2" Residue "J GLU 188": "OE1" <-> "OE2" Residue "K GLU 46": "OE1" <-> "OE2" Residue "K GLU 167": "OE1" <-> "OE2" Residue "K GLU 169": "OE1" <-> "OE2" Residue "K GLU 188": "OE1" <-> "OE2" Residue "L GLU 46": "OE1" <-> "OE2" Residue "L GLU 167": "OE1" <-> "OE2" Residue "L GLU 169": "OE1" <-> "OE2" Residue "L GLU 188": "OE1" <-> "OE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 98184 Number of models: 1 Model: "" Number of chains: 36 Chain: "a" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "b" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "c" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "d" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "e" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "f" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "g" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "h" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "i" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "j" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "k" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "l" Number of atoms: 4532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 4532 Classifications: {'peptide': 559} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 543} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "m" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "n" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "o" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "p" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "q" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "r" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "s" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "t" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "u" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "v" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "w" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "x" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1586 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 3, 'TRANS': 191} Chain: "A" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "K" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2064 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 261} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 37.02, per 1000 atoms: 0.38 Number of scatterers: 98184 At special positions: 0 Unit cell: (187.028, 187.028, 361.268, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 396 16.00 O 18960 8.00 N 16680 7.00 C 62148 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 28.47 Conformation dependent library (CDL) restraints added in 13.1 seconds 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23688 Finding SS restraints... Secondary structure from input PDB file: 396 helices and 108 sheets defined 54.2% alpha, 12.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.75 Creating SS restraints... Processing helix chain 'a' and resid 2 through 16 Processing helix chain 'a' and resid 17 through 32 removed outlier: 3.677A pdb=" N GLU a 23 " --> pdb=" O ILE a 19 " (cutoff:3.500A) Processing helix chain 'a' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG a 47 " --> pdb=" O ILE a 43 " (cutoff:3.500A) Processing helix chain 'a' and resid 57 through 71 removed outlier: 4.015A pdb=" N GLU a 70 " --> pdb=" O GLY a 66 " (cutoff:3.500A) Processing helix chain 'a' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU a 90 " --> pdb=" O ALA a 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) Processing helix chain 'a' and resid 95 through 100 Processing helix chain 'a' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS a 106 " --> pdb=" O GLU a 102 " (cutoff:3.500A) Processing helix chain 'a' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE a 147 " --> pdb=" O PRO a 144 " (cutoff:3.500A) Processing helix chain 'a' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA a 158 " --> pdb=" O ASP a 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU a 159 " --> pdb=" O LYS a 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 155 through 159' Processing helix chain 'a' and resid 171 through 179 Processing helix chain 'a' and resid 257 through 279 removed outlier: 3.881A pdb=" N ILE a 261 " --> pdb=" O LEU a 257 " (cutoff:3.500A) Proline residue: a 263 - end of helix Processing helix chain 'a' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER a 302 " --> pdb=" O VAL a 298 " (cutoff:3.500A) Processing helix chain 'a' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG a 344 " --> pdb=" O ARG a 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) Processing helix chain 'a' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN a 359 " --> pdb=" O GLY a 355 " (cutoff:3.500A) Processing helix chain 'a' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU a 401 " --> pdb=" O SER a 397 " (cutoff:3.500A) Processing helix chain 'a' and resid 404 through 410 Processing helix chain 'a' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR a 420 " --> pdb=" O LEU a 416 " (cutoff:3.500A) Processing helix chain 'a' and resid 447 through 467 removed outlier: 3.525A pdb=" N ALA a 464 " --> pdb=" O LEU a 460 " (cutoff:3.500A) Proline residue: a 465 - end of helix Processing helix chain 'a' and resid 468 through 471 Processing helix chain 'a' and resid 474 through 480 Processing helix chain 'a' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU a 492 " --> pdb=" O ASN a 488 " (cutoff:3.500A) Proline residue: a 510 - end of helix removed outlier: 4.300A pdb=" N THR a 560 " --> pdb=" O ALA a 556 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 16 Processing helix chain 'b' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU b 23 " --> pdb=" O ILE b 19 " (cutoff:3.500A) Processing helix chain 'b' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG b 47 " --> pdb=" O ILE b 43 " (cutoff:3.500A) Processing helix chain 'b' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU b 70 " --> pdb=" O GLY b 66 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 95 removed outlier: 3.639A pdb=" N LEU b 90 " --> pdb=" O ALA b 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER b 93 " --> pdb=" O ASP b 89 " (cutoff:3.500A) Processing helix chain 'b' and resid 95 through 100 Processing helix chain 'b' and resid 102 through 118 removed outlier: 4.238A pdb=" N LYS b 106 " --> pdb=" O GLU b 102 " (cutoff:3.500A) Processing helix chain 'b' and resid 143 through 147 removed outlier: 3.511A pdb=" N PHE b 147 " --> pdb=" O PRO b 144 " (cutoff:3.500A) Processing helix chain 'b' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA b 158 " --> pdb=" O ASP b 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU b 159 " --> pdb=" O LYS b 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 155 through 159' Processing helix chain 'b' and resid 171 through 179 Processing helix chain 'b' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE b 261 " --> pdb=" O LEU b 257 " (cutoff:3.500A) Proline residue: b 263 - end of helix Processing helix chain 'b' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER b 302 " --> pdb=" O VAL b 298 " (cutoff:3.500A) Processing helix chain 'b' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG b 344 " --> pdb=" O ARG b 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA b 347 " --> pdb=" O LEU b 343 " (cutoff:3.500A) Processing helix chain 'b' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN b 359 " --> pdb=" O GLY b 355 " (cutoff:3.500A) Processing helix chain 'b' and resid 377 through 403 removed outlier: 3.653A pdb=" N GLU b 401 " --> pdb=" O SER b 397 " (cutoff:3.500A) Processing helix chain 'b' and resid 404 through 410 Processing helix chain 'b' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR b 420 " --> pdb=" O LEU b 416 " (cutoff:3.500A) Processing helix chain 'b' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA b 464 " --> pdb=" O LEU b 460 " (cutoff:3.500A) Proline residue: b 465 - end of helix Processing helix chain 'b' and resid 468 through 471 Processing helix chain 'b' and resid 474 through 480 Processing helix chain 'b' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU b 492 " --> pdb=" O ASN b 488 " (cutoff:3.500A) Proline residue: b 510 - end of helix removed outlier: 4.300A pdb=" N THR b 560 " --> pdb=" O ALA b 556 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 16 Processing helix chain 'c' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU c 23 " --> pdb=" O ILE c 19 " (cutoff:3.500A) Processing helix chain 'c' and resid 37 through 47 removed outlier: 3.701A pdb=" N ARG c 47 " --> pdb=" O ILE c 43 " (cutoff:3.500A) Processing helix chain 'c' and resid 57 through 71 removed outlier: 4.013A pdb=" N GLU c 70 " --> pdb=" O GLY c 66 " (cutoff:3.500A) Processing helix chain 'c' and resid 84 through 95 removed outlier: 3.639A pdb=" N LEU c 90 " --> pdb=" O ALA c 86 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER c 93 " --> pdb=" O ASP c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 95 through 100 Processing helix chain 'c' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS c 106 " --> pdb=" O GLU c 102 " (cutoff:3.500A) Processing helix chain 'c' and resid 143 through 147 removed outlier: 3.511A pdb=" N PHE c 147 " --> pdb=" O PRO c 144 " (cutoff:3.500A) Processing helix chain 'c' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA c 158 " --> pdb=" O ASP c 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU c 159 " --> pdb=" O LYS c 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 155 through 159' Processing helix chain 'c' and resid 171 through 179 Processing helix chain 'c' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE c 261 " --> pdb=" O LEU c 257 " (cutoff:3.500A) Proline residue: c 263 - end of helix Processing helix chain 'c' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER c 302 " --> pdb=" O VAL c 298 " (cutoff:3.500A) Processing helix chain 'c' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG c 344 " --> pdb=" O ARG c 340 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA c 347 " --> pdb=" O LEU c 343 " (cutoff:3.500A) Processing helix chain 'c' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN c 359 " --> pdb=" O GLY c 355 " (cutoff:3.500A) Processing helix chain 'c' and resid 377 through 403 removed outlier: 3.653A pdb=" N GLU c 401 " --> pdb=" O SER c 397 " (cutoff:3.500A) Processing helix chain 'c' and resid 404 through 410 Processing helix chain 'c' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR c 420 " --> pdb=" O LEU c 416 " (cutoff:3.500A) Processing helix chain 'c' and resid 447 through 467 removed outlier: 3.525A pdb=" N ALA c 464 " --> pdb=" O LEU c 460 " (cutoff:3.500A) Proline residue: c 465 - end of helix Processing helix chain 'c' and resid 468 through 471 Processing helix chain 'c' and resid 474 through 480 Processing helix chain 'c' and resid 486 through 563 removed outlier: 3.771A pdb=" N GLU c 492 " --> pdb=" O ASN c 488 " (cutoff:3.500A) Proline residue: c 510 - end of helix removed outlier: 4.300A pdb=" N THR c 560 " --> pdb=" O ALA c 556 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 16 Processing helix chain 'd' and resid 17 through 32 removed outlier: 3.679A pdb=" N GLU d 23 " --> pdb=" O ILE d 19 " (cutoff:3.500A) Processing helix chain 'd' and resid 37 through 47 removed outlier: 3.701A pdb=" N ARG d 47 " --> pdb=" O ILE d 43 " (cutoff:3.500A) Processing helix chain 'd' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU d 70 " --> pdb=" O GLY d 66 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU d 90 " --> pdb=" O ALA d 86 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER d 93 " --> pdb=" O ASP d 89 " (cutoff:3.500A) Processing helix chain 'd' and resid 95 through 100 Processing helix chain 'd' and resid 102 through 118 removed outlier: 4.240A pdb=" N LYS d 106 " --> pdb=" O GLU d 102 " (cutoff:3.500A) Processing helix chain 'd' and resid 143 through 147 removed outlier: 3.511A pdb=" N PHE d 147 " --> pdb=" O PRO d 144 " (cutoff:3.500A) Processing helix chain 'd' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA d 158 " --> pdb=" O ASP d 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU d 159 " --> pdb=" O LYS d 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 155 through 159' Processing helix chain 'd' and resid 171 through 179 Processing helix chain 'd' and resid 257 through 279 removed outlier: 3.881A pdb=" N ILE d 261 " --> pdb=" O LEU d 257 " (cutoff:3.500A) Proline residue: d 263 - end of helix Processing helix chain 'd' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER d 302 " --> pdb=" O VAL d 298 " (cutoff:3.500A) Processing helix chain 'd' and resid 328 through 347 removed outlier: 3.784A pdb=" N ARG d 344 " --> pdb=" O ARG d 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA d 347 " --> pdb=" O LEU d 343 " (cutoff:3.500A) Processing helix chain 'd' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN d 359 " --> pdb=" O GLY d 355 " (cutoff:3.500A) Processing helix chain 'd' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU d 401 " --> pdb=" O SER d 397 " (cutoff:3.500A) Processing helix chain 'd' and resid 404 through 410 Processing helix chain 'd' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR d 420 " --> pdb=" O LEU d 416 " (cutoff:3.500A) Processing helix chain 'd' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA d 464 " --> pdb=" O LEU d 460 " (cutoff:3.500A) Proline residue: d 465 - end of helix Processing helix chain 'd' and resid 468 through 471 Processing helix chain 'd' and resid 474 through 480 Processing helix chain 'd' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU d 492 " --> pdb=" O ASN d 488 " (cutoff:3.500A) Proline residue: d 510 - end of helix removed outlier: 4.300A pdb=" N THR d 560 " --> pdb=" O ALA d 556 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 16 Processing helix chain 'e' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU e 23 " --> pdb=" O ILE e 19 " (cutoff:3.500A) Processing helix chain 'e' and resid 37 through 47 removed outlier: 3.701A pdb=" N ARG e 47 " --> pdb=" O ILE e 43 " (cutoff:3.500A) Processing helix chain 'e' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU e 70 " --> pdb=" O GLY e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 84 through 95 removed outlier: 3.641A pdb=" N LEU e 90 " --> pdb=" O ALA e 86 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER e 93 " --> pdb=" O ASP e 89 " (cutoff:3.500A) Processing helix chain 'e' and resid 95 through 100 Processing helix chain 'e' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS e 106 " --> pdb=" O GLU e 102 " (cutoff:3.500A) Processing helix chain 'e' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE e 147 " --> pdb=" O PRO e 144 " (cutoff:3.500A) Processing helix chain 'e' and resid 155 through 159 removed outlier: 3.732A pdb=" N ALA e 158 " --> pdb=" O ASP e 155 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU e 159 " --> pdb=" O LYS e 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 155 through 159' Processing helix chain 'e' and resid 171 through 179 Processing helix chain 'e' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE e 261 " --> pdb=" O LEU e 257 " (cutoff:3.500A) Proline residue: e 263 - end of helix Processing helix chain 'e' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER e 302 " --> pdb=" O VAL e 298 " (cutoff:3.500A) Processing helix chain 'e' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG e 344 " --> pdb=" O ARG e 340 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA e 347 " --> pdb=" O LEU e 343 " (cutoff:3.500A) Processing helix chain 'e' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN e 359 " --> pdb=" O GLY e 355 " (cutoff:3.500A) Processing helix chain 'e' and resid 377 through 403 removed outlier: 3.653A pdb=" N GLU e 401 " --> pdb=" O SER e 397 " (cutoff:3.500A) Processing helix chain 'e' and resid 404 through 410 Processing helix chain 'e' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR e 420 " --> pdb=" O LEU e 416 " (cutoff:3.500A) Processing helix chain 'e' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA e 464 " --> pdb=" O LEU e 460 " (cutoff:3.500A) Proline residue: e 465 - end of helix Processing helix chain 'e' and resid 468 through 471 Processing helix chain 'e' and resid 474 through 480 Processing helix chain 'e' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU e 492 " --> pdb=" O ASN e 488 " (cutoff:3.500A) Proline residue: e 510 - end of helix removed outlier: 4.301A pdb=" N THR e 560 " --> pdb=" O ALA e 556 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 16 Processing helix chain 'f' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU f 23 " --> pdb=" O ILE f 19 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG f 47 " --> pdb=" O ILE f 43 " (cutoff:3.500A) Processing helix chain 'f' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU f 70 " --> pdb=" O GLY f 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU f 90 " --> pdb=" O ALA f 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER f 93 " --> pdb=" O ASP f 89 " (cutoff:3.500A) Processing helix chain 'f' and resid 95 through 100 Processing helix chain 'f' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS f 106 " --> pdb=" O GLU f 102 " (cutoff:3.500A) Processing helix chain 'f' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE f 147 " --> pdb=" O PRO f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 155 through 159 removed outlier: 3.732A pdb=" N ALA f 158 " --> pdb=" O ASP f 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU f 159 " --> pdb=" O LYS f 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 155 through 159' Processing helix chain 'f' and resid 171 through 179 Processing helix chain 'f' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE f 261 " --> pdb=" O LEU f 257 " (cutoff:3.500A) Proline residue: f 263 - end of helix Processing helix chain 'f' and resid 293 through 302 removed outlier: 3.567A pdb=" N SER f 302 " --> pdb=" O VAL f 298 " (cutoff:3.500A) Processing helix chain 'f' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG f 344 " --> pdb=" O ARG f 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA f 347 " --> pdb=" O LEU f 343 " (cutoff:3.500A) Processing helix chain 'f' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN f 359 " --> pdb=" O GLY f 355 " (cutoff:3.500A) Processing helix chain 'f' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU f 401 " --> pdb=" O SER f 397 " (cutoff:3.500A) Processing helix chain 'f' and resid 404 through 410 Processing helix chain 'f' and resid 413 through 421 removed outlier: 3.856A pdb=" N TYR f 420 " --> pdb=" O LEU f 416 " (cutoff:3.500A) Processing helix chain 'f' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA f 464 " --> pdb=" O LEU f 460 " (cutoff:3.500A) Proline residue: f 465 - end of helix Processing helix chain 'f' and resid 468 through 471 Processing helix chain 'f' and resid 474 through 480 Processing helix chain 'f' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU f 492 " --> pdb=" O ASN f 488 " (cutoff:3.500A) Proline residue: f 510 - end of helix removed outlier: 4.300A pdb=" N THR f 560 " --> pdb=" O ALA f 556 " (cutoff:3.500A) Processing helix chain 'g' and resid 2 through 16 Processing helix chain 'g' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU g 23 " --> pdb=" O ILE g 19 " (cutoff:3.500A) Processing helix chain 'g' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG g 47 " --> pdb=" O ILE g 43 " (cutoff:3.500A) Processing helix chain 'g' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU g 70 " --> pdb=" O GLY g 66 " (cutoff:3.500A) Processing helix chain 'g' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU g 90 " --> pdb=" O ALA g 86 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER g 93 " --> pdb=" O ASP g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 100 Processing helix chain 'g' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS g 106 " --> pdb=" O GLU g 102 " (cutoff:3.500A) Processing helix chain 'g' and resid 143 through 147 removed outlier: 3.511A pdb=" N PHE g 147 " --> pdb=" O PRO g 144 " (cutoff:3.500A) Processing helix chain 'g' and resid 155 through 159 removed outlier: 3.734A pdb=" N ALA g 158 " --> pdb=" O ASP g 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU g 159 " --> pdb=" O LYS g 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 155 through 159' Processing helix chain 'g' and resid 171 through 179 Processing helix chain 'g' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE g 261 " --> pdb=" O LEU g 257 " (cutoff:3.500A) Proline residue: g 263 - end of helix Processing helix chain 'g' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER g 302 " --> pdb=" O VAL g 298 " (cutoff:3.500A) Processing helix chain 'g' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG g 344 " --> pdb=" O ARG g 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA g 347 " --> pdb=" O LEU g 343 " (cutoff:3.500A) Processing helix chain 'g' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN g 359 " --> pdb=" O GLY g 355 " (cutoff:3.500A) Processing helix chain 'g' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU g 401 " --> pdb=" O SER g 397 " (cutoff:3.500A) Processing helix chain 'g' and resid 404 through 410 Processing helix chain 'g' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR g 420 " --> pdb=" O LEU g 416 " (cutoff:3.500A) Processing helix chain 'g' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA g 464 " --> pdb=" O LEU g 460 " (cutoff:3.500A) Proline residue: g 465 - end of helix Processing helix chain 'g' and resid 468 through 471 Processing helix chain 'g' and resid 474 through 480 Processing helix chain 'g' and resid 486 through 563 removed outlier: 3.769A pdb=" N GLU g 492 " --> pdb=" O ASN g 488 " (cutoff:3.500A) Proline residue: g 510 - end of helix removed outlier: 4.300A pdb=" N THR g 560 " --> pdb=" O ALA g 556 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 16 Processing helix chain 'h' and resid 17 through 32 removed outlier: 3.679A pdb=" N GLU h 23 " --> pdb=" O ILE h 19 " (cutoff:3.500A) Processing helix chain 'h' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG h 47 " --> pdb=" O ILE h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU h 70 " --> pdb=" O GLY h 66 " (cutoff:3.500A) Processing helix chain 'h' and resid 84 through 95 removed outlier: 3.641A pdb=" N LEU h 90 " --> pdb=" O ALA h 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER h 93 " --> pdb=" O ASP h 89 " (cutoff:3.500A) Processing helix chain 'h' and resid 95 through 100 Processing helix chain 'h' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS h 106 " --> pdb=" O GLU h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE h 147 " --> pdb=" O PRO h 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 155 through 159 removed outlier: 3.734A pdb=" N ALA h 158 " --> pdb=" O ASP h 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU h 159 " --> pdb=" O LYS h 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 155 through 159' Processing helix chain 'h' and resid 171 through 179 Processing helix chain 'h' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE h 261 " --> pdb=" O LEU h 257 " (cutoff:3.500A) Proline residue: h 263 - end of helix Processing helix chain 'h' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER h 302 " --> pdb=" O VAL h 298 " (cutoff:3.500A) Processing helix chain 'h' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG h 344 " --> pdb=" O ARG h 340 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA h 347 " --> pdb=" O LEU h 343 " (cutoff:3.500A) Processing helix chain 'h' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN h 359 " --> pdb=" O GLY h 355 " (cutoff:3.500A) Processing helix chain 'h' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU h 401 " --> pdb=" O SER h 397 " (cutoff:3.500A) Processing helix chain 'h' and resid 404 through 410 Processing helix chain 'h' and resid 413 through 421 removed outlier: 3.856A pdb=" N TYR h 420 " --> pdb=" O LEU h 416 " (cutoff:3.500A) Processing helix chain 'h' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA h 464 " --> pdb=" O LEU h 460 " (cutoff:3.500A) Proline residue: h 465 - end of helix Processing helix chain 'h' and resid 468 through 471 Processing helix chain 'h' and resid 474 through 480 Processing helix chain 'h' and resid 486 through 563 removed outlier: 3.771A pdb=" N GLU h 492 " --> pdb=" O ASN h 488 " (cutoff:3.500A) Proline residue: h 510 - end of helix removed outlier: 4.300A pdb=" N THR h 560 " --> pdb=" O ALA h 556 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 16 Processing helix chain 'i' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU i 23 " --> pdb=" O ILE i 19 " (cutoff:3.500A) Processing helix chain 'i' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG i 47 " --> pdb=" O ILE i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU i 70 " --> pdb=" O GLY i 66 " (cutoff:3.500A) Processing helix chain 'i' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU i 90 " --> pdb=" O ALA i 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER i 93 " --> pdb=" O ASP i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 95 through 100 Processing helix chain 'i' and resid 102 through 118 removed outlier: 4.240A pdb=" N LYS i 106 " --> pdb=" O GLU i 102 " (cutoff:3.500A) Processing helix chain 'i' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE i 147 " --> pdb=" O PRO i 144 " (cutoff:3.500A) Processing helix chain 'i' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA i 158 " --> pdb=" O ASP i 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU i 159 " --> pdb=" O LYS i 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 155 through 159' Processing helix chain 'i' and resid 171 through 179 Processing helix chain 'i' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE i 261 " --> pdb=" O LEU i 257 " (cutoff:3.500A) Proline residue: i 263 - end of helix Processing helix chain 'i' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER i 302 " --> pdb=" O VAL i 298 " (cutoff:3.500A) Processing helix chain 'i' and resid 328 through 347 removed outlier: 3.784A pdb=" N ARG i 344 " --> pdb=" O ARG i 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA i 347 " --> pdb=" O LEU i 343 " (cutoff:3.500A) Processing helix chain 'i' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN i 359 " --> pdb=" O GLY i 355 " (cutoff:3.500A) Processing helix chain 'i' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU i 401 " --> pdb=" O SER i 397 " (cutoff:3.500A) Processing helix chain 'i' and resid 404 through 410 Processing helix chain 'i' and resid 413 through 421 removed outlier: 3.856A pdb=" N TYR i 420 " --> pdb=" O LEU i 416 " (cutoff:3.500A) Processing helix chain 'i' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA i 464 " --> pdb=" O LEU i 460 " (cutoff:3.500A) Proline residue: i 465 - end of helix Processing helix chain 'i' and resid 468 through 471 Processing helix chain 'i' and resid 474 through 480 Processing helix chain 'i' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU i 492 " --> pdb=" O ASN i 488 " (cutoff:3.500A) Proline residue: i 510 - end of helix removed outlier: 4.300A pdb=" N THR i 560 " --> pdb=" O ALA i 556 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 16 Processing helix chain 'j' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU j 23 " --> pdb=" O ILE j 19 " (cutoff:3.500A) Processing helix chain 'j' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG j 47 " --> pdb=" O ILE j 43 " (cutoff:3.500A) Processing helix chain 'j' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU j 70 " --> pdb=" O GLY j 66 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 95 removed outlier: 3.639A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N SER j 93 " --> pdb=" O ASP j 89 " (cutoff:3.500A) Processing helix chain 'j' and resid 95 through 100 Processing helix chain 'j' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) Processing helix chain 'j' and resid 143 through 147 removed outlier: 3.511A pdb=" N PHE j 147 " --> pdb=" O PRO j 144 " (cutoff:3.500A) Processing helix chain 'j' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA j 158 " --> pdb=" O ASP j 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU j 159 " --> pdb=" O LYS j 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 155 through 159' Processing helix chain 'j' and resid 171 through 179 Processing helix chain 'j' and resid 257 through 279 removed outlier: 3.882A pdb=" N ILE j 261 " --> pdb=" O LEU j 257 " (cutoff:3.500A) Proline residue: j 263 - end of helix Processing helix chain 'j' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER j 302 " --> pdb=" O VAL j 298 " (cutoff:3.500A) Processing helix chain 'j' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG j 344 " --> pdb=" O ARG j 340 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA j 347 " --> pdb=" O LEU j 343 " (cutoff:3.500A) Processing helix chain 'j' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN j 359 " --> pdb=" O GLY j 355 " (cutoff:3.500A) Processing helix chain 'j' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU j 401 " --> pdb=" O SER j 397 " (cutoff:3.500A) Processing helix chain 'j' and resid 404 through 410 Processing helix chain 'j' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR j 420 " --> pdb=" O LEU j 416 " (cutoff:3.500A) Processing helix chain 'j' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA j 464 " --> pdb=" O LEU j 460 " (cutoff:3.500A) Proline residue: j 465 - end of helix Processing helix chain 'j' and resid 468 through 471 Processing helix chain 'j' and resid 474 through 480 Processing helix chain 'j' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU j 492 " --> pdb=" O ASN j 488 " (cutoff:3.500A) Proline residue: j 510 - end of helix removed outlier: 4.300A pdb=" N THR j 560 " --> pdb=" O ALA j 556 " (cutoff:3.500A) Processing helix chain 'k' and resid 2 through 16 Processing helix chain 'k' and resid 17 through 32 removed outlier: 3.679A pdb=" N GLU k 23 " --> pdb=" O ILE k 19 " (cutoff:3.500A) Processing helix chain 'k' and resid 37 through 47 removed outlier: 3.700A pdb=" N ARG k 47 " --> pdb=" O ILE k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU k 70 " --> pdb=" O GLY k 66 " (cutoff:3.500A) Processing helix chain 'k' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU k 90 " --> pdb=" O ALA k 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER k 93 " --> pdb=" O ASP k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 95 through 100 Processing helix chain 'k' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS k 106 " --> pdb=" O GLU k 102 " (cutoff:3.500A) Processing helix chain 'k' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE k 147 " --> pdb=" O PRO k 144 " (cutoff:3.500A) Processing helix chain 'k' and resid 155 through 159 removed outlier: 3.734A pdb=" N ALA k 158 " --> pdb=" O ASP k 155 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LEU k 159 " --> pdb=" O LYS k 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 155 through 159' Processing helix chain 'k' and resid 171 through 179 Processing helix chain 'k' and resid 257 through 279 removed outlier: 3.881A pdb=" N ILE k 261 " --> pdb=" O LEU k 257 " (cutoff:3.500A) Proline residue: k 263 - end of helix Processing helix chain 'k' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER k 302 " --> pdb=" O VAL k 298 " (cutoff:3.500A) Processing helix chain 'k' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG k 344 " --> pdb=" O ARG k 340 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA k 347 " --> pdb=" O LEU k 343 " (cutoff:3.500A) Processing helix chain 'k' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN k 359 " --> pdb=" O GLY k 355 " (cutoff:3.500A) Processing helix chain 'k' and resid 377 through 403 removed outlier: 3.653A pdb=" N GLU k 401 " --> pdb=" O SER k 397 " (cutoff:3.500A) Processing helix chain 'k' and resid 404 through 410 Processing helix chain 'k' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR k 420 " --> pdb=" O LEU k 416 " (cutoff:3.500A) Processing helix chain 'k' and resid 447 through 467 removed outlier: 3.524A pdb=" N ALA k 464 " --> pdb=" O LEU k 460 " (cutoff:3.500A) Proline residue: k 465 - end of helix Processing helix chain 'k' and resid 468 through 471 Processing helix chain 'k' and resid 474 through 480 Processing helix chain 'k' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU k 492 " --> pdb=" O ASN k 488 " (cutoff:3.500A) Proline residue: k 510 - end of helix removed outlier: 4.301A pdb=" N THR k 560 " --> pdb=" O ALA k 556 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 16 Processing helix chain 'l' and resid 17 through 32 removed outlier: 3.678A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 37 through 47 removed outlier: 3.701A pdb=" N ARG l 47 " --> pdb=" O ILE l 43 " (cutoff:3.500A) Processing helix chain 'l' and resid 57 through 71 removed outlier: 4.014A pdb=" N GLU l 70 " --> pdb=" O GLY l 66 " (cutoff:3.500A) Processing helix chain 'l' and resid 84 through 95 removed outlier: 3.640A pdb=" N LEU l 90 " --> pdb=" O ALA l 86 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER l 93 " --> pdb=" O ASP l 89 " (cutoff:3.500A) Processing helix chain 'l' and resid 95 through 100 Processing helix chain 'l' and resid 102 through 118 removed outlier: 4.239A pdb=" N LYS l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 143 through 147 removed outlier: 3.510A pdb=" N PHE l 147 " --> pdb=" O PRO l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 155 through 159 removed outlier: 3.733A pdb=" N ALA l 158 " --> pdb=" O ASP l 155 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU l 159 " --> pdb=" O LYS l 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 155 through 159' Processing helix chain 'l' and resid 171 through 179 Processing helix chain 'l' and resid 257 through 279 removed outlier: 3.881A pdb=" N ILE l 261 " --> pdb=" O LEU l 257 " (cutoff:3.500A) Proline residue: l 263 - end of helix Processing helix chain 'l' and resid 293 through 302 removed outlier: 3.566A pdb=" N SER l 302 " --> pdb=" O VAL l 298 " (cutoff:3.500A) Processing helix chain 'l' and resid 328 through 347 removed outlier: 3.783A pdb=" N ARG l 344 " --> pdb=" O ARG l 340 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA l 347 " --> pdb=" O LEU l 343 " (cutoff:3.500A) Processing helix chain 'l' and resid 353 through 360 removed outlier: 3.523A pdb=" N ASN l 359 " --> pdb=" O GLY l 355 " (cutoff:3.500A) Processing helix chain 'l' and resid 377 through 403 removed outlier: 3.652A pdb=" N GLU l 401 " --> pdb=" O SER l 397 " (cutoff:3.500A) Processing helix chain 'l' and resid 404 through 410 Processing helix chain 'l' and resid 413 through 421 removed outlier: 3.855A pdb=" N TYR l 420 " --> pdb=" O LEU l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 447 through 467 removed outlier: 3.525A pdb=" N ALA l 464 " --> pdb=" O LEU l 460 " (cutoff:3.500A) Proline residue: l 465 - end of helix Processing helix chain 'l' and resid 468 through 471 Processing helix chain 'l' and resid 474 through 480 Processing helix chain 'l' and resid 486 through 563 removed outlier: 3.770A pdb=" N GLU l 492 " --> pdb=" O ASN l 488 " (cutoff:3.500A) Proline residue: l 510 - end of helix removed outlier: 4.300A pdb=" N THR l 560 " --> pdb=" O ALA l 556 " (cutoff:3.500A) Processing helix chain 'm' and resid 4 through 15 Processing helix chain 'm' and resid 26 through 46 Processing helix chain 'm' and resid 133 through 135 No H-bonds generated for 'chain 'm' and resid 133 through 135' Processing helix chain 'm' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN m 147 " --> pdb=" O SER m 143 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL m 160 " --> pdb=" O THR m 156 " (cutoff:3.500A) Processing helix chain 'n' and resid 4 through 15 Processing helix chain 'n' and resid 26 through 46 Processing helix chain 'n' and resid 133 through 135 No H-bonds generated for 'chain 'n' and resid 133 through 135' Processing helix chain 'n' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN n 147 " --> pdb=" O SER n 143 " (cutoff:3.500A) Processing helix chain 'n' and resid 156 through 184 removed outlier: 3.628A pdb=" N VAL n 160 " --> pdb=" O THR n 156 " (cutoff:3.500A) Processing helix chain 'o' and resid 4 through 15 Processing helix chain 'o' and resid 26 through 46 Processing helix chain 'o' and resid 133 through 135 No H-bonds generated for 'chain 'o' and resid 133 through 135' Processing helix chain 'o' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN o 147 " --> pdb=" O SER o 143 " (cutoff:3.500A) Processing helix chain 'o' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL o 160 " --> pdb=" O THR o 156 " (cutoff:3.500A) Processing helix chain 'p' and resid 4 through 15 Processing helix chain 'p' and resid 26 through 46 Processing helix chain 'p' and resid 133 through 135 No H-bonds generated for 'chain 'p' and resid 133 through 135' Processing helix chain 'p' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN p 147 " --> pdb=" O SER p 143 " (cutoff:3.500A) Processing helix chain 'p' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL p 160 " --> pdb=" O THR p 156 " (cutoff:3.500A) Processing helix chain 'q' and resid 4 through 15 Processing helix chain 'q' and resid 26 through 46 Processing helix chain 'q' and resid 133 through 135 No H-bonds generated for 'chain 'q' and resid 133 through 135' Processing helix chain 'q' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN q 147 " --> pdb=" O SER q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL q 160 " --> pdb=" O THR q 156 " (cutoff:3.500A) Processing helix chain 'r' and resid 4 through 15 Processing helix chain 'r' and resid 26 through 46 Processing helix chain 'r' and resid 133 through 135 No H-bonds generated for 'chain 'r' and resid 133 through 135' Processing helix chain 'r' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN r 147 " --> pdb=" O SER r 143 " (cutoff:3.500A) Processing helix chain 'r' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL r 160 " --> pdb=" O THR r 156 " (cutoff:3.500A) Processing helix chain 's' and resid 4 through 15 Processing helix chain 's' and resid 26 through 46 Processing helix chain 's' and resid 133 through 135 No H-bonds generated for 'chain 's' and resid 133 through 135' Processing helix chain 's' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN s 147 " --> pdb=" O SER s 143 " (cutoff:3.500A) Processing helix chain 's' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL s 160 " --> pdb=" O THR s 156 " (cutoff:3.500A) Processing helix chain 't' and resid 4 through 15 Processing helix chain 't' and resid 26 through 46 Processing helix chain 't' and resid 133 through 135 No H-bonds generated for 'chain 't' and resid 133 through 135' Processing helix chain 't' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN t 147 " --> pdb=" O SER t 143 " (cutoff:3.500A) Processing helix chain 't' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL t 160 " --> pdb=" O THR t 156 " (cutoff:3.500A) Processing helix chain 'u' and resid 4 through 15 Processing helix chain 'u' and resid 26 through 46 Processing helix chain 'u' and resid 133 through 135 No H-bonds generated for 'chain 'u' and resid 133 through 135' Processing helix chain 'u' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN u 147 " --> pdb=" O SER u 143 " (cutoff:3.500A) Processing helix chain 'u' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL u 160 " --> pdb=" O THR u 156 " (cutoff:3.500A) Processing helix chain 'v' and resid 4 through 15 Processing helix chain 'v' and resid 26 through 46 Processing helix chain 'v' and resid 133 through 135 No H-bonds generated for 'chain 'v' and resid 133 through 135' Processing helix chain 'v' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN v 147 " --> pdb=" O SER v 143 " (cutoff:3.500A) Processing helix chain 'v' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL v 160 " --> pdb=" O THR v 156 " (cutoff:3.500A) Processing helix chain 'w' and resid 4 through 15 Processing helix chain 'w' and resid 26 through 46 Processing helix chain 'w' and resid 133 through 135 No H-bonds generated for 'chain 'w' and resid 133 through 135' Processing helix chain 'w' and resid 136 through 149 removed outlier: 3.512A pdb=" N ASN w 147 " --> pdb=" O SER w 143 " (cutoff:3.500A) Processing helix chain 'w' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL w 160 " --> pdb=" O THR w 156 " (cutoff:3.500A) Processing helix chain 'x' and resid 4 through 15 Processing helix chain 'x' and resid 26 through 46 Processing helix chain 'x' and resid 133 through 135 No H-bonds generated for 'chain 'x' and resid 133 through 135' Processing helix chain 'x' and resid 136 through 149 removed outlier: 3.511A pdb=" N ASN x 147 " --> pdb=" O SER x 143 " (cutoff:3.500A) Processing helix chain 'x' and resid 156 through 184 removed outlier: 3.629A pdb=" N VAL x 160 " --> pdb=" O THR x 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 2 through 17 Processing helix chain 'A' and resid 18 through 22 Processing helix chain 'A' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER A 44 " --> pdb=" O GLN A 40 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS A 58 " --> pdb=" O GLN A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR A 77 " --> pdb=" O ALA A 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU A 91 " --> pdb=" O MET A 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS A 92 " --> pdb=" O LEU A 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN A 98 " --> pdb=" O ASN A 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN A 112 " --> pdb=" O GLN A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER A 120 " --> pdb=" O GLY A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE A 128 " --> pdb=" O ALA A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR A 159 " --> pdb=" O ASN A 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN A 173 " --> pdb=" O GLU A 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN A 174 " --> pdb=" O LYS A 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 17 Processing helix chain 'B' and resid 18 through 22 Processing helix chain 'B' and resid 23 through 58 removed outlier: 3.991A pdb=" N SER B 44 " --> pdb=" O GLN B 40 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS B 58 " --> pdb=" O GLN B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 112 removed outlier: 3.610A pdb=" N THR B 77 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU B 91 " --> pdb=" O MET B 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS B 92 " --> pdb=" O LEU B 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN B 98 " --> pdb=" O ASN B 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN B 112 " --> pdb=" O GLN B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 122 removed outlier: 3.975A pdb=" N SER B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE B 128 " --> pdb=" O ALA B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR B 159 " --> pdb=" O ASN B 155 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN B 173 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN B 174 " --> pdb=" O LYS B 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 17 Processing helix chain 'C' and resid 18 through 22 Processing helix chain 'C' and resid 23 through 58 removed outlier: 3.993A pdb=" N SER C 44 " --> pdb=" O GLN C 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS C 58 " --> pdb=" O GLN C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR C 77 " --> pdb=" O ALA C 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU C 91 " --> pdb=" O MET C 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS C 92 " --> pdb=" O LEU C 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN C 98 " --> pdb=" O ASN C 94 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN C 112 " --> pdb=" O GLN C 108 " (cutoff:3.500A) Processing helix chain 'C' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER C 120 " --> pdb=" O GLY C 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE C 128 " --> pdb=" O ALA C 124 " (cutoff:3.500A) Processing helix chain 'C' and resid 155 through 174 removed outlier: 4.085A pdb=" N THR C 159 " --> pdb=" O ASN C 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN C 173 " --> pdb=" O GLU C 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN C 174 " --> pdb=" O LYS C 170 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 17 Processing helix chain 'D' and resid 18 through 22 Processing helix chain 'D' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER D 44 " --> pdb=" O GLN D 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS D 58 " --> pdb=" O GLN D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR D 77 " --> pdb=" O ALA D 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU D 91 " --> pdb=" O MET D 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS D 92 " --> pdb=" O LEU D 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN D 98 " --> pdb=" O ASN D 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN D 112 " --> pdb=" O GLN D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER D 120 " --> pdb=" O GLY D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE D 128 " --> pdb=" O ALA D 124 " (cutoff:3.500A) Processing helix chain 'D' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR D 159 " --> pdb=" O ASN D 155 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN D 173 " --> pdb=" O GLU D 169 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN D 174 " --> pdb=" O LYS D 170 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 17 Processing helix chain 'E' and resid 18 through 22 Processing helix chain 'E' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER E 44 " --> pdb=" O GLN E 40 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS E 58 " --> pdb=" O GLN E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR E 77 " --> pdb=" O ALA E 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU E 91 " --> pdb=" O MET E 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS E 92 " --> pdb=" O LEU E 88 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASN E 98 " --> pdb=" O ASN E 94 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN E 112 " --> pdb=" O GLN E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER E 120 " --> pdb=" O GLY E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE E 128 " --> pdb=" O ALA E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 155 through 174 removed outlier: 4.083A pdb=" N THR E 159 " --> pdb=" O ASN E 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN E 173 " --> pdb=" O GLU E 169 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN E 174 " --> pdb=" O LYS E 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 17 Processing helix chain 'F' and resid 18 through 22 Processing helix chain 'F' and resid 23 through 58 removed outlier: 3.993A pdb=" N SER F 44 " --> pdb=" O GLN F 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS F 58 " --> pdb=" O GLN F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR F 77 " --> pdb=" O ALA F 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU F 91 " --> pdb=" O MET F 87 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS F 92 " --> pdb=" O LEU F 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN F 98 " --> pdb=" O ASN F 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN F 112 " --> pdb=" O GLN F 108 " (cutoff:3.500A) Processing helix chain 'F' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER F 120 " --> pdb=" O GLY F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE F 128 " --> pdb=" O ALA F 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR F 159 " --> pdb=" O ASN F 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN F 173 " --> pdb=" O GLU F 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN F 174 " --> pdb=" O LYS F 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 17 Processing helix chain 'G' and resid 18 through 22 Processing helix chain 'G' and resid 23 through 58 removed outlier: 3.993A pdb=" N SER G 44 " --> pdb=" O GLN G 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS G 58 " --> pdb=" O GLN G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR G 77 " --> pdb=" O ALA G 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU G 91 " --> pdb=" O MET G 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS G 92 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASN G 98 " --> pdb=" O ASN G 94 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN G 112 " --> pdb=" O GLN G 108 " (cutoff:3.500A) Processing helix chain 'G' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER G 120 " --> pdb=" O GLY G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE G 128 " --> pdb=" O ALA G 124 " (cutoff:3.500A) Processing helix chain 'G' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR G 159 " --> pdb=" O ASN G 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN G 173 " --> pdb=" O GLU G 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN G 174 " --> pdb=" O LYS G 170 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 17 Processing helix chain 'H' and resid 18 through 22 Processing helix chain 'H' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS H 58 " --> pdb=" O GLN H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR H 77 " --> pdb=" O ALA H 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU H 91 " --> pdb=" O MET H 87 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS H 92 " --> pdb=" O LEU H 88 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASN H 98 " --> pdb=" O ASN H 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN H 112 " --> pdb=" O GLN H 108 " (cutoff:3.500A) Processing helix chain 'H' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER H 120 " --> pdb=" O GLY H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE H 128 " --> pdb=" O ALA H 124 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR H 159 " --> pdb=" O ASN H 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN H 173 " --> pdb=" O GLU H 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN H 174 " --> pdb=" O LYS H 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 17 Processing helix chain 'I' and resid 18 through 22 Processing helix chain 'I' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER I 44 " --> pdb=" O GLN I 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS I 58 " --> pdb=" O GLN I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR I 77 " --> pdb=" O ALA I 73 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU I 91 " --> pdb=" O MET I 87 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS I 92 " --> pdb=" O LEU I 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN I 98 " --> pdb=" O ASN I 94 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN I 112 " --> pdb=" O GLN I 108 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER I 120 " --> pdb=" O GLY I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE I 128 " --> pdb=" O ALA I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR I 159 " --> pdb=" O ASN I 155 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN I 173 " --> pdb=" O GLU I 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN I 174 " --> pdb=" O LYS I 170 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 17 Processing helix chain 'J' and resid 18 through 22 Processing helix chain 'J' and resid 23 through 58 removed outlier: 3.993A pdb=" N SER J 44 " --> pdb=" O GLN J 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS J 58 " --> pdb=" O GLN J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 58 through 112 removed outlier: 3.609A pdb=" N THR J 77 " --> pdb=" O ALA J 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU J 91 " --> pdb=" O MET J 87 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LYS J 92 " --> pdb=" O LEU J 88 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASN J 98 " --> pdb=" O ASN J 94 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN J 112 " --> pdb=" O GLN J 108 " (cutoff:3.500A) Processing helix chain 'J' and resid 116 through 122 removed outlier: 3.975A pdb=" N SER J 120 " --> pdb=" O GLY J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE J 128 " --> pdb=" O ALA J 124 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR J 159 " --> pdb=" O ASN J 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN J 173 " --> pdb=" O GLU J 169 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN J 174 " --> pdb=" O LYS J 170 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 17 Processing helix chain 'K' and resid 18 through 22 Processing helix chain 'K' and resid 23 through 58 removed outlier: 3.993A pdb=" N SER K 44 " --> pdb=" O GLN K 40 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS K 58 " --> pdb=" O GLN K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 58 through 112 removed outlier: 3.610A pdb=" N THR K 77 " --> pdb=" O ALA K 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU K 91 " --> pdb=" O MET K 87 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS K 92 " --> pdb=" O LEU K 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN K 98 " --> pdb=" O ASN K 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN K 112 " --> pdb=" O GLN K 108 " (cutoff:3.500A) Processing helix chain 'K' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER K 120 " --> pdb=" O GLY K 116 " (cutoff:3.500A) Processing helix chain 'K' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE K 128 " --> pdb=" O ALA K 124 " (cutoff:3.500A) Processing helix chain 'K' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR K 159 " --> pdb=" O ASN K 155 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN K 173 " --> pdb=" O GLU K 169 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN K 174 " --> pdb=" O LYS K 170 " (cutoff:3.500A) Processing helix chain 'L' and resid 2 through 17 Processing helix chain 'L' and resid 18 through 22 Processing helix chain 'L' and resid 23 through 58 removed outlier: 3.992A pdb=" N SER L 44 " --> pdb=" O GLN L 40 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS L 58 " --> pdb=" O GLN L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 58 through 112 removed outlier: 3.610A pdb=" N THR L 77 " --> pdb=" O ALA L 73 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU L 91 " --> pdb=" O MET L 87 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LYS L 92 " --> pdb=" O LEU L 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN L 98 " --> pdb=" O ASN L 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN L 112 " --> pdb=" O GLN L 108 " (cutoff:3.500A) Processing helix chain 'L' and resid 116 through 122 removed outlier: 3.976A pdb=" N SER L 120 " --> pdb=" O GLY L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 124 through 131 removed outlier: 3.646A pdb=" N ILE L 128 " --> pdb=" O ALA L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 155 through 174 removed outlier: 4.084A pdb=" N THR L 159 " --> pdb=" O ASN L 155 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN L 173 " --> pdb=" O GLU L 169 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN L 174 " --> pdb=" O LYS L 170 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'a' and resid 73 through 79 Processing sheet with id=AA2, first strand: chain 'a' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL a 122 " --> pdb=" O ILE a 142 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'a' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN a 221 " --> pdb=" O ILE a 226 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE a 226 " --> pdb=" O ASN a 221 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'a' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS a 283 " --> pdb=" O MET a 323 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ALA a 284 " --> pdb=" O ALA b 308 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N VAL b 310 " --> pdb=" O ALA a 284 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N PHE a 286 " --> pdb=" O VAL b 310 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'a' and resid 307 through 310 removed outlier: 4.450A pdb=" N LYS l 283 " --> pdb=" O MET l 323 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'b' and resid 73 through 79 Processing sheet with id=AA7, first strand: chain 'b' and resid 138 through 142 removed outlier: 4.676A pdb=" N VAL b 122 " --> pdb=" O ILE b 142 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'b' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN b 221 " --> pdb=" O ILE b 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE b 226 " --> pdb=" O ASN b 221 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'b' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS b 283 " --> pdb=" O MET b 323 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N ALA b 284 " --> pdb=" O ALA c 308 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL c 310 " --> pdb=" O ALA b 284 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N PHE b 286 " --> pdb=" O VAL c 310 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'c' and resid 73 through 79 Processing sheet with id=AB2, first strand: chain 'c' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL c 122 " --> pdb=" O ILE c 142 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'c' and resid 148 through 149 removed outlier: 6.463A pdb=" N ASN c 221 " --> pdb=" O ILE c 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE c 226 " --> pdb=" O ASN c 221 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'c' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS c 283 " --> pdb=" O MET c 323 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA c 284 " --> pdb=" O ALA d 308 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N VAL d 310 " --> pdb=" O ALA c 284 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N PHE c 286 " --> pdb=" O VAL d 310 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'd' and resid 73 through 79 Processing sheet with id=AB6, first strand: chain 'd' and resid 138 through 142 removed outlier: 4.676A pdb=" N VAL d 122 " --> pdb=" O ILE d 142 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'd' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN d 221 " --> pdb=" O ILE d 226 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE d 226 " --> pdb=" O ASN d 221 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'd' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS d 283 " --> pdb=" O MET d 323 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ALA d 284 " --> pdb=" O ALA e 308 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL e 310 " --> pdb=" O ALA d 284 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N PHE d 286 " --> pdb=" O VAL e 310 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'e' and resid 73 through 79 Processing sheet with id=AC1, first strand: chain 'e' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL e 122 " --> pdb=" O ILE e 142 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'e' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN e 221 " --> pdb=" O ILE e 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE e 226 " --> pdb=" O ASN e 221 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'e' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS e 283 " --> pdb=" O MET e 323 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N ALA e 284 " --> pdb=" O ALA f 308 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL f 310 " --> pdb=" O ALA e 284 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N PHE e 286 " --> pdb=" O VAL f 310 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'f' and resid 73 through 79 Processing sheet with id=AC5, first strand: chain 'f' and resid 138 through 142 removed outlier: 4.676A pdb=" N VAL f 122 " --> pdb=" O ILE f 142 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'f' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN f 221 " --> pdb=" O ILE f 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE f 226 " --> pdb=" O ASN f 221 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'f' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS f 283 " --> pdb=" O MET f 323 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ALA f 284 " --> pdb=" O ALA g 308 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N VAL g 310 " --> pdb=" O ALA f 284 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N PHE f 286 " --> pdb=" O VAL g 310 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'g' and resid 73 through 79 Processing sheet with id=AC9, first strand: chain 'g' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL g 122 " --> pdb=" O ILE g 142 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'g' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN g 221 " --> pdb=" O ILE g 226 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE g 226 " --> pdb=" O ASN g 221 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'g' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS g 283 " --> pdb=" O MET g 323 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N ALA g 284 " --> pdb=" O ALA h 308 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL h 310 " --> pdb=" O ALA g 284 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N PHE g 286 " --> pdb=" O VAL h 310 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'h' and resid 73 through 79 Processing sheet with id=AD4, first strand: chain 'h' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL h 122 " --> pdb=" O ILE h 142 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'h' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN h 221 " --> pdb=" O ILE h 226 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE h 226 " --> pdb=" O ASN h 221 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'h' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS h 283 " --> pdb=" O MET h 323 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ALA h 284 " --> pdb=" O ALA i 308 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N VAL i 310 " --> pdb=" O ALA h 284 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N PHE h 286 " --> pdb=" O VAL i 310 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'i' and resid 73 through 79 Processing sheet with id=AD8, first strand: chain 'i' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL i 122 " --> pdb=" O ILE i 142 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'i' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN i 221 " --> pdb=" O ILE i 226 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE i 226 " --> pdb=" O ASN i 221 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'i' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS i 283 " --> pdb=" O MET i 323 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA i 284 " --> pdb=" O ALA j 308 " (cutoff:3.500A) removed outlier: 7.843A pdb=" N VAL j 310 " --> pdb=" O ALA i 284 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N PHE i 286 " --> pdb=" O VAL j 310 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'j' and resid 73 through 79 Processing sheet with id=AE3, first strand: chain 'j' and resid 138 through 142 removed outlier: 4.676A pdb=" N VAL j 122 " --> pdb=" O ILE j 142 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'j' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN j 221 " --> pdb=" O ILE j 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE j 226 " --> pdb=" O ASN j 221 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'j' and resid 320 through 323 removed outlier: 4.451A pdb=" N LYS j 283 " --> pdb=" O MET j 323 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N ALA j 284 " --> pdb=" O ALA k 308 " (cutoff:3.500A) removed outlier: 7.887A pdb=" N VAL k 310 " --> pdb=" O ALA j 284 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N PHE j 286 " --> pdb=" O VAL k 310 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'k' and resid 73 through 79 Processing sheet with id=AE7, first strand: chain 'k' and resid 138 through 142 removed outlier: 4.675A pdb=" N VAL k 122 " --> pdb=" O ILE k 142 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'k' and resid 148 through 149 removed outlier: 6.462A pdb=" N ASN k 221 " --> pdb=" O ILE k 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE k 226 " --> pdb=" O ASN k 221 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'k' and resid 320 through 323 removed outlier: 4.450A pdb=" N LYS k 283 " --> pdb=" O MET k 323 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA k 284 " --> pdb=" O ALA l 308 " (cutoff:3.500A) removed outlier: 7.871A pdb=" N VAL l 310 " --> pdb=" O ALA k 284 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N PHE k 286 " --> pdb=" O VAL l 310 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'l' and resid 73 through 79 Processing sheet with id=AF2, first strand: chain 'l' and resid 138 through 142 removed outlier: 4.676A pdb=" N VAL l 122 " --> pdb=" O ILE l 142 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'l' and resid 148 through 149 removed outlier: 6.463A pdb=" N ASN l 221 " --> pdb=" O ILE l 226 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ILE l 226 " --> pdb=" O ASN l 221 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'm' and resid 2 through 3 Processing sheet with id=AF5, first strand: chain 'm' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER m 73 " --> pdb=" O VAL m 116 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N TYR m 118 " --> pdb=" O ILE m 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE m 71 " --> pdb=" O TYR m 118 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'm' and resid 83 through 85 Processing sheet with id=AF7, first strand: chain 'n' and resid 2 through 3 Processing sheet with id=AF8, first strand: chain 'n' and resid 49 through 56 removed outlier: 3.833A pdb=" N SER n 73 " --> pdb=" O VAL n 116 " (cutoff:3.500A) removed outlier: 7.609A pdb=" N TYR n 118 " --> pdb=" O ILE n 71 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE n 71 " --> pdb=" O TYR n 118 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'n' and resid 83 through 85 Processing sheet with id=AG1, first strand: chain 'o' and resid 2 through 3 Processing sheet with id=AG2, first strand: chain 'o' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER o 73 " --> pdb=" O VAL o 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR o 118 " --> pdb=" O ILE o 71 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE o 71 " --> pdb=" O TYR o 118 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'o' and resid 83 through 85 Processing sheet with id=AG4, first strand: chain 'p' and resid 2 through 3 Processing sheet with id=AG5, first strand: chain 'p' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER p 73 " --> pdb=" O VAL p 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR p 118 " --> pdb=" O ILE p 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE p 71 " --> pdb=" O TYR p 118 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'p' and resid 83 through 85 removed outlier: 6.854A pdb=" N SER p 83 " --> pdb=" O LEU p 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE p 98 " --> pdb=" O SER p 83 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ASN p 85 " --> pdb=" O ILE p 98 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'q' and resid 2 through 3 Processing sheet with id=AG8, first strand: chain 'q' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER q 73 " --> pdb=" O VAL q 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR q 118 " --> pdb=" O ILE q 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE q 71 " --> pdb=" O TYR q 118 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'q' and resid 83 through 85 removed outlier: 6.853A pdb=" N SER q 83 " --> pdb=" O LEU q 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE q 98 " --> pdb=" O SER q 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN q 85 " --> pdb=" O ILE q 98 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'r' and resid 2 through 3 Processing sheet with id=AH2, first strand: chain 'r' and resid 49 through 56 removed outlier: 3.833A pdb=" N SER r 73 " --> pdb=" O VAL r 116 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N TYR r 118 " --> pdb=" O ILE r 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE r 71 " --> pdb=" O TYR r 118 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'r' and resid 83 through 85 Processing sheet with id=AH4, first strand: chain 's' and resid 2 through 3 Processing sheet with id=AH5, first strand: chain 's' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER s 73 " --> pdb=" O VAL s 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR s 118 " --> pdb=" O ILE s 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE s 71 " --> pdb=" O TYR s 118 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 's' and resid 83 through 85 removed outlier: 6.853A pdb=" N SER s 83 " --> pdb=" O LEU s 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE s 98 " --> pdb=" O SER s 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN s 85 " --> pdb=" O ILE s 98 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 't' and resid 2 through 3 Processing sheet with id=AH8, first strand: chain 't' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER t 73 " --> pdb=" O VAL t 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR t 118 " --> pdb=" O ILE t 71 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE t 71 " --> pdb=" O TYR t 118 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 't' and resid 83 through 85 removed outlier: 6.854A pdb=" N SER t 83 " --> pdb=" O LEU t 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE t 98 " --> pdb=" O SER t 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN t 85 " --> pdb=" O ILE t 98 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'u' and resid 2 through 3 Processing sheet with id=AI2, first strand: chain 'u' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER u 73 " --> pdb=" O VAL u 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR u 118 " --> pdb=" O ILE u 71 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE u 71 " --> pdb=" O TYR u 118 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'u' and resid 83 through 85 removed outlier: 6.853A pdb=" N SER u 83 " --> pdb=" O LEU u 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE u 98 " --> pdb=" O SER u 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN u 85 " --> pdb=" O ILE u 98 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'v' and resid 2 through 3 Processing sheet with id=AI5, first strand: chain 'v' and resid 49 through 56 removed outlier: 3.832A pdb=" N SER v 73 " --> pdb=" O VAL v 116 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N TYR v 118 " --> pdb=" O ILE v 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE v 71 " --> pdb=" O TYR v 118 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'v' and resid 83 through 85 removed outlier: 6.853A pdb=" N SER v 83 " --> pdb=" O LEU v 96 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N ILE v 98 " --> pdb=" O SER v 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN v 85 " --> pdb=" O ILE v 98 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'w' and resid 2 through 3 Processing sheet with id=AI8, first strand: chain 'w' and resid 49 through 56 removed outlier: 3.833A pdb=" N SER w 73 " --> pdb=" O VAL w 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR w 118 " --> pdb=" O ILE w 71 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE w 71 " --> pdb=" O TYR w 118 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'w' and resid 83 through 85 removed outlier: 6.854A pdb=" N SER w 83 " --> pdb=" O LEU w 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE w 98 " --> pdb=" O SER w 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN w 85 " --> pdb=" O ILE w 98 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'x' and resid 2 through 3 Processing sheet with id=AJ2, first strand: chain 'x' and resid 49 through 56 removed outlier: 3.833A pdb=" N SER x 73 " --> pdb=" O VAL x 116 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N TYR x 118 " --> pdb=" O ILE x 71 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE x 71 " --> pdb=" O TYR x 118 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'x' and resid 83 through 85 removed outlier: 6.853A pdb=" N SER x 83 " --> pdb=" O LEU x 96 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ILE x 98 " --> pdb=" O SER x 83 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ASN x 85 " --> pdb=" O ILE x 98 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'A' and resid 181 through 184 Processing sheet with id=AJ5, first strand: chain 'A' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU A 216 " --> pdb=" O ASN A 212 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'B' and resid 181 through 184 Processing sheet with id=AJ7, first strand: chain 'B' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU B 216 " --> pdb=" O ASN B 212 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'C' and resid 181 through 184 Processing sheet with id=AJ9, first strand: chain 'C' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU C 216 " --> pdb=" O ASN C 212 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'D' and resid 181 through 184 Processing sheet with id=AK2, first strand: chain 'D' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU D 216 " --> pdb=" O ASN D 212 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'E' and resid 181 through 184 Processing sheet with id=AK4, first strand: chain 'E' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU E 216 " --> pdb=" O ASN E 212 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'F' and resid 181 through 184 Processing sheet with id=AK6, first strand: chain 'F' and resid 188 through 189 removed outlier: 3.874A pdb=" N GLU F 216 " --> pdb=" O ASN F 212 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'G' and resid 181 through 184 Processing sheet with id=AK8, first strand: chain 'G' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU G 216 " --> pdb=" O ASN G 212 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'H' and resid 181 through 184 Processing sheet with id=AL1, first strand: chain 'H' and resid 188 through 189 removed outlier: 3.874A pdb=" N GLU H 216 " --> pdb=" O ASN H 212 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'I' and resid 181 through 184 Processing sheet with id=AL3, first strand: chain 'I' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU I 216 " --> pdb=" O ASN I 212 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'J' and resid 181 through 184 Processing sheet with id=AL5, first strand: chain 'J' and resid 188 through 189 removed outlier: 3.876A pdb=" N GLU J 216 " --> pdb=" O ASN J 212 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'K' and resid 181 through 184 Processing sheet with id=AL7, first strand: chain 'K' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU K 216 " --> pdb=" O ASN K 212 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'L' and resid 181 through 184 Processing sheet with id=AL9, first strand: chain 'L' and resid 188 through 189 removed outlier: 3.875A pdb=" N GLU L 216 " --> pdb=" O ASN L 212 " (cutoff:3.500A) 5499 hydrogen bonds defined for protein. 16065 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 41.44 Time building geometry restraints manager: 31.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 32554 1.34 - 1.46: 13815 1.46 - 1.57: 52391 1.57 - 1.69: 12 1.69 - 1.81: 708 Bond restraints: 99480 Sorted by residual: bond pdb=" CB GLU f 406 " pdb=" CG GLU f 406 " ideal model delta sigma weight residual 1.520 1.586 -0.066 3.00e-02 1.11e+03 4.81e+00 bond pdb=" CB GLU l 406 " pdb=" CG GLU l 406 " ideal model delta sigma weight residual 1.520 1.586 -0.066 3.00e-02 1.11e+03 4.81e+00 bond pdb=" CB GLU h 406 " pdb=" CG GLU h 406 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.73e+00 bond pdb=" CB GLU b 406 " pdb=" CG GLU b 406 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.73e+00 bond pdb=" CB GLU e 406 " pdb=" CG GLU e 406 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.73e+00 ... (remaining 99475 not shown) Histogram of bond angle deviations from ideal: 99.19 - 106.16: 1290 106.16 - 113.14: 54397 113.14 - 120.11: 36794 120.11 - 127.08: 41078 127.08 - 134.06: 529 Bond angle restraints: 134088 Sorted by residual: angle pdb=" CB GLU g 406 " pdb=" CG GLU g 406 " pdb=" CD GLU g 406 " ideal model delta sigma weight residual 112.60 121.08 -8.48 1.70e+00 3.46e-01 2.49e+01 angle pdb=" CB GLU f 406 " pdb=" CG GLU f 406 " pdb=" CD GLU f 406 " ideal model delta sigma weight residual 112.60 121.06 -8.46 1.70e+00 3.46e-01 2.47e+01 angle pdb=" CB GLU i 406 " pdb=" CG GLU i 406 " pdb=" CD GLU i 406 " ideal model delta sigma weight residual 112.60 121.06 -8.46 1.70e+00 3.46e-01 2.47e+01 angle pdb=" CB GLU d 406 " pdb=" CG GLU d 406 " pdb=" CD GLU d 406 " ideal model delta sigma weight residual 112.60 121.05 -8.45 1.70e+00 3.46e-01 2.47e+01 angle pdb=" CB GLU j 406 " pdb=" CG GLU j 406 " pdb=" CD GLU j 406 " ideal model delta sigma weight residual 112.60 121.04 -8.44 1.70e+00 3.46e-01 2.47e+01 ... (remaining 134083 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.22: 54357 18.22 - 36.45: 6027 36.45 - 54.67: 900 54.67 - 72.90: 300 72.90 - 91.12: 204 Dihedral angle restraints: 61788 sinusoidal: 25560 harmonic: 36228 Sorted by residual: dihedral pdb=" CA TYR t 120 " pdb=" C TYR t 120 " pdb=" N GLU t 121 " pdb=" CA GLU t 121 " ideal model delta harmonic sigma weight residual -180.00 -154.24 -25.76 0 5.00e+00 4.00e-02 2.65e+01 dihedral pdb=" CA TYR u 120 " pdb=" C TYR u 120 " pdb=" N GLU u 121 " pdb=" CA GLU u 121 " ideal model delta harmonic sigma weight residual 180.00 -154.30 -25.70 0 5.00e+00 4.00e-02 2.64e+01 dihedral pdb=" CA TYR r 120 " pdb=" C TYR r 120 " pdb=" N GLU r 121 " pdb=" CA GLU r 121 " ideal model delta harmonic sigma weight residual 180.00 -154.31 -25.69 0 5.00e+00 4.00e-02 2.64e+01 ... (remaining 61785 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 11102 0.047 - 0.094: 3244 0.094 - 0.141: 918 0.141 - 0.188: 144 0.188 - 0.235: 12 Chirality restraints: 15420 Sorted by residual: chirality pdb=" CB THR f 300 " pdb=" CA THR f 300 " pdb=" OG1 THR f 300 " pdb=" CG2 THR f 300 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.24 2.00e-01 2.50e+01 1.38e+00 chirality pdb=" CB THR c 300 " pdb=" CA THR c 300 " pdb=" OG1 THR c 300 " pdb=" CG2 THR c 300 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.24 2.00e-01 2.50e+01 1.38e+00 chirality pdb=" CB THR a 300 " pdb=" CA THR a 300 " pdb=" OG1 THR a 300 " pdb=" CG2 THR a 300 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 15417 not shown) Planarity restraints: 17340 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR t 120 " -0.030 2.00e-02 2.50e+03 1.54e-02 4.75e+00 pdb=" CG TYR t 120 " 0.025 2.00e-02 2.50e+03 pdb=" CD1 TYR t 120 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 TYR t 120 " 0.010 2.00e-02 2.50e+03 pdb=" CE1 TYR t 120 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR t 120 " 0.001 2.00e-02 2.50e+03 pdb=" CZ TYR t 120 " -0.008 2.00e-02 2.50e+03 pdb=" OH TYR t 120 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR u 120 " -0.030 2.00e-02 2.50e+03 1.54e-02 4.74e+00 pdb=" CG TYR u 120 " 0.025 2.00e-02 2.50e+03 pdb=" CD1 TYR u 120 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 TYR u 120 " 0.010 2.00e-02 2.50e+03 pdb=" CE1 TYR u 120 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR u 120 " 0.001 2.00e-02 2.50e+03 pdb=" CZ TYR u 120 " -0.008 2.00e-02 2.50e+03 pdb=" OH TYR u 120 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR r 120 " 0.029 2.00e-02 2.50e+03 1.52e-02 4.64e+00 pdb=" CG TYR r 120 " -0.025 2.00e-02 2.50e+03 pdb=" CD1 TYR r 120 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 TYR r 120 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 TYR r 120 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR r 120 " -0.001 2.00e-02 2.50e+03 pdb=" CZ TYR r 120 " 0.007 2.00e-02 2.50e+03 pdb=" OH TYR r 120 " 0.009 2.00e-02 2.50e+03 ... (remaining 17337 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 973 2.61 - 3.18: 82445 3.18 - 3.76: 154305 3.76 - 4.33: 212646 4.33 - 4.90: 352169 Nonbonded interactions: 802538 Sorted by model distance: nonbonded pdb=" OH TYR n 164 " pdb=" OE1 GLU o 150 " model vdw 2.038 2.440 nonbonded pdb=" OH TYR s 164 " pdb=" OE1 GLU t 150 " model vdw 2.059 2.440 nonbonded pdb=" OH TYR m 164 " pdb=" OE1 GLU n 150 " model vdw 2.061 2.440 nonbonded pdb=" OH TYR t 164 " pdb=" OE1 GLU u 150 " model vdw 2.065 2.440 nonbonded pdb=" OH TYR w 164 " pdb=" OE1 GLU x 150 " model vdw 2.066 2.440 ... (remaining 802533 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' } ncs_group { reference = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 16.090 Check model and map are aligned: 1.080 Set scattering table: 0.700 Process input model: 196.420 Find NCS groups from input model: 4.940 Set up NCS constraints: 1.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 225.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8274 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 99480 Z= 0.328 Angle : 0.788 9.548 134088 Z= 0.437 Chirality : 0.049 0.235 15420 Planarity : 0.005 0.050 17340 Dihedral : 16.326 91.124 38100 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 7.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.43 % Favored : 92.57 % Rotamer: Outliers : 1.32 % Allowed : 6.45 % Favored : 92.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.54 (0.07), residues: 12108 helix: -1.23 (0.06), residues: 6060 sheet: -1.42 (0.11), residues: 1776 loop : -2.25 (0.09), residues: 4272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP i 456 HIS 0.004 0.001 HIS D 234 PHE 0.012 0.002 PHE G 226 TYR 0.030 0.002 TYR t 120 ARG 0.010 0.001 ARG x 53 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3099 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 2955 time to evaluate : 8.792 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 25 LEU cc_start: 0.8961 (mt) cc_final: 0.8687 (mt) REVERT: a 26 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7594 (tp30) REVERT: a 43 ILE cc_start: 0.9122 (mt) cc_final: 0.8890 (mt) REVERT: a 106 LYS cc_start: 0.8820 (mtpt) cc_final: 0.8508 (mtpp) REVERT: a 131 LYS cc_start: 0.7750 (tppt) cc_final: 0.7393 (tppt) REVERT: a 186 ASN cc_start: 0.8906 (t0) cc_final: 0.8697 (t0) REVERT: a 189 ASN cc_start: 0.7621 (t0) cc_final: 0.7373 (t0) REVERT: a 317 ASP cc_start: 0.8419 (p0) cc_final: 0.8217 (p0) REVERT: a 321 GLN cc_start: 0.8471 (tp-100) cc_final: 0.8202 (tt0) REVERT: a 323 MET cc_start: 0.7976 (mtp) cc_final: 0.7750 (mtp) REVERT: a 341 GLN cc_start: 0.8167 (mt0) cc_final: 0.7931 (mp10) REVERT: a 441 LYS cc_start: 0.8824 (mtpt) cc_final: 0.8536 (mtpt) REVERT: a 447 GLU cc_start: 0.6978 (tm-30) cc_final: 0.6607 (tm-30) REVERT: a 450 ASP cc_start: 0.8205 (m-30) cc_final: 0.7841 (m-30) REVERT: a 461 LYS cc_start: 0.8497 (mtmt) cc_final: 0.8279 (mtmt) REVERT: a 483 ASP cc_start: 0.7330 (t0) cc_final: 0.6952 (t0) REVERT: a 502 GLN cc_start: 0.8133 (pp30) cc_final: 0.7891 (pp30) REVERT: a 512 ASN cc_start: 0.8432 (m110) cc_final: 0.8171 (m110) REVERT: b 16 LYS cc_start: 0.8675 (mmtp) cc_final: 0.8395 (mmtt) REVERT: b 38 GLN cc_start: 0.8669 (tp-100) cc_final: 0.8241 (mm-40) REVERT: b 63 LYS cc_start: 0.8494 (ttmt) cc_final: 0.7964 (mtpp) REVERT: b 70 GLU cc_start: 0.7700 (pt0) cc_final: 0.7407 (pt0) REVERT: b 106 LYS cc_start: 0.8867 (mtpt) cc_final: 0.8640 (mtpp) REVERT: b 108 MET cc_start: 0.8628 (mmt) cc_final: 0.7863 (mmt) REVERT: b 143 LYS cc_start: 0.8971 (mtmt) cc_final: 0.8757 (mtpp) REVERT: b 176 LEU cc_start: 0.9047 (mm) cc_final: 0.8709 (mm) REVERT: b 184 ILE cc_start: 0.8159 (OUTLIER) cc_final: 0.7674 (tp) REVERT: b 186 ASN cc_start: 0.8922 (t0) cc_final: 0.8647 (t0) REVERT: b 227 TYR cc_start: 0.8966 (m-10) cc_final: 0.8253 (m-10) REVERT: b 321 GLN cc_start: 0.8630 (tp-100) cc_final: 0.8334 (tt0) REVERT: b 375 MET cc_start: 0.8499 (mmt) cc_final: 0.8257 (mmm) REVERT: b 394 LEU cc_start: 0.9162 (tp) cc_final: 0.8903 (tp) REVERT: b 450 ASP cc_start: 0.8431 (m-30) cc_final: 0.8117 (m-30) REVERT: b 457 ASN cc_start: 0.9169 (m-40) cc_final: 0.8927 (m110) REVERT: b 482 MET cc_start: 0.9078 (ttp) cc_final: 0.8851 (ttp) REVERT: b 484 SER cc_start: 0.8568 (t) cc_final: 0.8306 (t) REVERT: b 502 GLN cc_start: 0.8466 (pp30) cc_final: 0.8092 (pp30) REVERT: b 531 GLN cc_start: 0.9062 (mt0) cc_final: 0.8797 (mt0) REVERT: b 543 LEU cc_start: 0.8822 (tp) cc_final: 0.8185 (mt) REVERT: c 5 THR cc_start: 0.8662 (OUTLIER) cc_final: 0.8083 (p) REVERT: c 9 ASP cc_start: 0.7437 (m-30) cc_final: 0.7122 (m-30) REVERT: c 16 LYS cc_start: 0.8668 (mmtp) cc_final: 0.8325 (mmtt) REVERT: c 25 LEU cc_start: 0.8793 (mt) cc_final: 0.8584 (mt) REVERT: c 38 GLN cc_start: 0.8953 (tp-100) cc_final: 0.8705 (mm-40) REVERT: c 63 LYS cc_start: 0.8578 (ttmt) cc_final: 0.8119 (ttmm) REVERT: c 112 ASP cc_start: 0.8066 (m-30) cc_final: 0.7518 (m-30) REVERT: c 174 GLU cc_start: 0.7634 (mp0) cc_final: 0.7338 (mp0) REVERT: c 285 MET cc_start: 0.8543 (mtp) cc_final: 0.8289 (mtp) REVERT: c 288 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7405 (mt-10) REVERT: c 527 ILE cc_start: 0.8725 (mm) cc_final: 0.8222 (mm) REVERT: c 531 GLN cc_start: 0.9061 (mt0) cc_final: 0.8603 (mt0) REVERT: c 549 GLU cc_start: 0.8456 (tp30) cc_final: 0.8193 (tp30) REVERT: c 552 LYS cc_start: 0.8274 (tptt) cc_final: 0.8039 (tppt) REVERT: d 25 LEU cc_start: 0.8984 (mt) cc_final: 0.8699 (mt) REVERT: d 26 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7585 (tp30) REVERT: d 43 ILE cc_start: 0.9126 (mt) cc_final: 0.8899 (mt) REVERT: d 56 MET cc_start: 0.8129 (tpt) cc_final: 0.7888 (tpt) REVERT: d 106 LYS cc_start: 0.8795 (mtpt) cc_final: 0.8529 (mtpp) REVERT: d 131 LYS cc_start: 0.7774 (tppt) cc_final: 0.7506 (tppt) REVERT: d 189 ASN cc_start: 0.7306 (t0) cc_final: 0.7076 (t0) REVERT: d 317 ASP cc_start: 0.8442 (p0) cc_final: 0.8140 (p0) REVERT: d 321 GLN cc_start: 0.8448 (tp-100) cc_final: 0.8197 (tt0) REVERT: d 323 MET cc_start: 0.7977 (mtp) cc_final: 0.7731 (mtp) REVERT: d 341 GLN cc_start: 0.8181 (mt0) cc_final: 0.7924 (mp10) REVERT: d 441 LYS cc_start: 0.8837 (mtpt) cc_final: 0.8548 (mtpt) REVERT: d 447 GLU cc_start: 0.6930 (tm-30) cc_final: 0.6582 (tm-30) REVERT: d 450 ASP cc_start: 0.8188 (m-30) cc_final: 0.7960 (m-30) REVERT: d 461 LYS cc_start: 0.8510 (mtmt) cc_final: 0.8299 (mtmt) REVERT: d 483 ASP cc_start: 0.7346 (t0) cc_final: 0.6964 (t0) REVERT: d 502 GLN cc_start: 0.8127 (pp30) cc_final: 0.7901 (pp30) REVERT: d 512 ASN cc_start: 0.8432 (m110) cc_final: 0.8155 (m110) REVERT: e 16 LYS cc_start: 0.8667 (mmtp) cc_final: 0.8373 (mmtt) REVERT: e 38 GLN cc_start: 0.8679 (tp-100) cc_final: 0.8250 (mm-40) REVERT: e 63 LYS cc_start: 0.8514 (ttmt) cc_final: 0.7975 (mtpp) REVERT: e 70 GLU cc_start: 0.7617 (pt0) cc_final: 0.7305 (pt0) REVERT: e 106 LYS cc_start: 0.8864 (mtpt) cc_final: 0.8632 (mtpp) REVERT: e 108 MET cc_start: 0.8635 (mmt) cc_final: 0.7361 (mmt) REVERT: e 112 ASP cc_start: 0.8375 (m-30) cc_final: 0.8101 (m-30) REVERT: e 176 LEU cc_start: 0.9049 (mm) cc_final: 0.8689 (mm) REVERT: e 184 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7649 (tp) REVERT: e 186 ASN cc_start: 0.8925 (t0) cc_final: 0.8661 (t0) REVERT: e 227 TYR cc_start: 0.8974 (m-10) cc_final: 0.8229 (m-10) REVERT: e 321 GLN cc_start: 0.8631 (tp-100) cc_final: 0.8341 (tt0) REVERT: e 330 SER cc_start: 0.8284 (t) cc_final: 0.8057 (t) REVERT: e 394 LEU cc_start: 0.9142 (tp) cc_final: 0.8914 (tp) REVERT: e 450 ASP cc_start: 0.8449 (m-30) cc_final: 0.8146 (m-30) REVERT: e 482 MET cc_start: 0.9091 (ttp) cc_final: 0.8880 (ttp) REVERT: e 484 SER cc_start: 0.8575 (t) cc_final: 0.8310 (t) REVERT: e 502 GLN cc_start: 0.8470 (pp30) cc_final: 0.8106 (pp30) REVERT: e 543 LEU cc_start: 0.8827 (tp) cc_final: 0.8211 (mt) REVERT: e 544 SER cc_start: 0.8411 (t) cc_final: 0.8075 (t) REVERT: f 5 THR cc_start: 0.8706 (OUTLIER) cc_final: 0.8152 (p) REVERT: f 9 ASP cc_start: 0.7329 (m-30) cc_final: 0.7001 (m-30) REVERT: f 16 LYS cc_start: 0.8721 (mmtp) cc_final: 0.8417 (mmtt) REVERT: f 25 LEU cc_start: 0.8715 (mt) cc_final: 0.8357 (mt) REVERT: f 38 GLN cc_start: 0.8972 (tp-100) cc_final: 0.8738 (mm-40) REVERT: f 63 LYS cc_start: 0.8580 (ttmt) cc_final: 0.8120 (ttmm) REVERT: f 112 ASP cc_start: 0.8137 (m-30) cc_final: 0.7575 (m-30) REVERT: f 288 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7352 (mt-10) REVERT: f 527 ILE cc_start: 0.8710 (mm) cc_final: 0.8221 (mm) REVERT: f 531 GLN cc_start: 0.9046 (mt0) cc_final: 0.8555 (mt0) REVERT: f 549 GLU cc_start: 0.8453 (tp30) cc_final: 0.8193 (tp30) REVERT: f 552 LYS cc_start: 0.8324 (tptt) cc_final: 0.8074 (tppt) REVERT: g 16 LYS cc_start: 0.8758 (mmtp) cc_final: 0.8483 (mmtt) REVERT: g 25 LEU cc_start: 0.8947 (mt) cc_final: 0.8644 (mt) REVERT: g 26 GLU cc_start: 0.8106 (OUTLIER) cc_final: 0.7609 (tp30) REVERT: g 43 ILE cc_start: 0.9074 (mt) cc_final: 0.8829 (mt) REVERT: g 106 LYS cc_start: 0.8806 (mtpt) cc_final: 0.8488 (mtpp) REVERT: g 131 LYS cc_start: 0.7717 (tppt) cc_final: 0.7358 (tppt) REVERT: g 174 GLU cc_start: 0.8029 (mp0) cc_final: 0.7422 (mp0) REVERT: g 189 ASN cc_start: 0.7748 (t0) cc_final: 0.7515 (t0) REVERT: g 321 GLN cc_start: 0.8475 (tp-100) cc_final: 0.8216 (tt0) REVERT: g 323 MET cc_start: 0.7998 (mtp) cc_final: 0.7778 (mtp) REVERT: g 334 GLN cc_start: 0.8588 (mm-40) cc_final: 0.8380 (mm-40) REVERT: g 341 GLN cc_start: 0.8153 (mt0) cc_final: 0.7918 (mp10) REVERT: g 441 LYS cc_start: 0.8823 (mtpt) cc_final: 0.8523 (mtpt) REVERT: g 447 GLU cc_start: 0.6984 (tm-30) cc_final: 0.6661 (tm-30) REVERT: g 450 ASP cc_start: 0.8198 (m-30) cc_final: 0.7940 (m-30) REVERT: g 461 LYS cc_start: 0.8480 (mtmt) cc_final: 0.8270 (mtmt) REVERT: g 483 ASP cc_start: 0.7281 (t0) cc_final: 0.6878 (t0) REVERT: g 502 GLN cc_start: 0.8180 (pp30) cc_final: 0.7961 (pp30) REVERT: g 512 ASN cc_start: 0.8444 (m110) cc_final: 0.8183 (m110) REVERT: h 16 LYS cc_start: 0.8655 (mmtp) cc_final: 0.8355 (mmtt) REVERT: h 26 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7099 (tp30) REVERT: h 38 GLN cc_start: 0.8692 (tp-100) cc_final: 0.8251 (mm-40) REVERT: h 56 MET cc_start: 0.8224 (tpt) cc_final: 0.7991 (tpt) REVERT: h 63 LYS cc_start: 0.8540 (ttmt) cc_final: 0.7990 (mtpp) REVERT: h 70 GLU cc_start: 0.7556 (pt0) cc_final: 0.7270 (pt0) REVERT: h 106 LYS cc_start: 0.8812 (mtpt) cc_final: 0.8582 (mtpp) REVERT: h 108 MET cc_start: 0.8614 (mmt) cc_final: 0.7397 (mmt) REVERT: h 112 ASP cc_start: 0.8372 (m-30) cc_final: 0.8139 (m-30) REVERT: h 176 LEU cc_start: 0.9038 (mm) cc_final: 0.8674 (mm) REVERT: h 184 ILE cc_start: 0.8128 (OUTLIER) cc_final: 0.7650 (tp) REVERT: h 186 ASN cc_start: 0.8927 (t0) cc_final: 0.8661 (t0) REVERT: h 227 TYR cc_start: 0.8954 (m-10) cc_final: 0.8251 (m-10) REVERT: h 321 GLN cc_start: 0.8524 (tp-100) cc_final: 0.8291 (tt0) REVERT: h 375 MET cc_start: 0.8509 (mmt) cc_final: 0.8264 (mmm) REVERT: h 394 LEU cc_start: 0.9155 (tp) cc_final: 0.8898 (tp) REVERT: h 447 GLU cc_start: 0.7499 (tm-30) cc_final: 0.6841 (tm-30) REVERT: h 450 ASP cc_start: 0.8467 (m-30) cc_final: 0.7737 (m-30) REVERT: h 457 ASN cc_start: 0.9185 (m-40) cc_final: 0.8935 (m110) REVERT: h 482 MET cc_start: 0.9070 (ttp) cc_final: 0.8818 (ttp) REVERT: h 502 GLN cc_start: 0.8506 (pp30) cc_final: 0.8143 (pp30) REVERT: h 522 LYS cc_start: 0.9094 (tmtt) cc_final: 0.8863 (tmtt) REVERT: h 543 LEU cc_start: 0.8752 (tp) cc_final: 0.8084 (mt) REVERT: h 544 SER cc_start: 0.8396 (t) cc_final: 0.8069 (t) REVERT: i 5 THR cc_start: 0.8693 (OUTLIER) cc_final: 0.8142 (p) REVERT: i 9 ASP cc_start: 0.7396 (m-30) cc_final: 0.7082 (m-30) REVERT: i 16 LYS cc_start: 0.8713 (mmtp) cc_final: 0.8375 (mmtt) REVERT: i 25 LEU cc_start: 0.8707 (mt) cc_final: 0.8345 (mt) REVERT: i 38 GLN cc_start: 0.8955 (tp-100) cc_final: 0.8712 (mm-40) REVERT: i 63 LYS cc_start: 0.8590 (ttmt) cc_final: 0.8160 (ttmm) REVERT: i 112 ASP cc_start: 0.8142 (m-30) cc_final: 0.7587 (m-30) REVERT: i 288 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7441 (mt-10) REVERT: i 527 ILE cc_start: 0.8849 (mm) cc_final: 0.8301 (mm) REVERT: i 531 GLN cc_start: 0.9047 (mt0) cc_final: 0.8656 (mt0) REVERT: i 549 GLU cc_start: 0.8472 (tp30) cc_final: 0.8207 (tp30) REVERT: i 552 LYS cc_start: 0.8329 (tptt) cc_final: 0.8079 (tppt) REVERT: j 9 ASP cc_start: 0.7062 (m-30) cc_final: 0.6860 (m-30) REVERT: j 16 LYS cc_start: 0.8747 (mmtp) cc_final: 0.8457 (mmtt) REVERT: j 25 LEU cc_start: 0.8992 (mt) cc_final: 0.8695 (mt) REVERT: j 26 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7605 (tp30) REVERT: j 43 ILE cc_start: 0.9102 (mt) cc_final: 0.8887 (mt) REVERT: j 106 LYS cc_start: 0.8782 (mtpt) cc_final: 0.8509 (mtpp) REVERT: j 131 LYS cc_start: 0.7747 (tppt) cc_final: 0.7381 (tppt) REVERT: j 189 ASN cc_start: 0.7540 (t0) cc_final: 0.7301 (t0) REVERT: j 317 ASP cc_start: 0.8460 (p0) cc_final: 0.8158 (p0) REVERT: j 321 GLN cc_start: 0.8452 (tp-100) cc_final: 0.8190 (tt0) REVERT: j 323 MET cc_start: 0.7944 (mtp) cc_final: 0.7722 (mtp) REVERT: j 341 GLN cc_start: 0.8194 (mt0) cc_final: 0.7935 (mp10) REVERT: j 441 LYS cc_start: 0.8833 (mtpt) cc_final: 0.8562 (mtpt) REVERT: j 447 GLU cc_start: 0.6823 (tm-30) cc_final: 0.6424 (tm-30) REVERT: j 450 ASP cc_start: 0.8188 (m-30) cc_final: 0.7950 (m-30) REVERT: j 461 LYS cc_start: 0.8505 (mtmt) cc_final: 0.8284 (mtmt) REVERT: j 502 GLN cc_start: 0.8126 (pp30) cc_final: 0.7897 (pp30) REVERT: j 512 ASN cc_start: 0.8430 (m110) cc_final: 0.8169 (m110) REVERT: k 16 LYS cc_start: 0.8702 (mmtp) cc_final: 0.8419 (mmtt) REVERT: k 38 GLN cc_start: 0.8706 (tp-100) cc_final: 0.8278 (mm-40) REVERT: k 56 MET cc_start: 0.8193 (tpt) cc_final: 0.7930 (tpt) REVERT: k 63 LYS cc_start: 0.8498 (ttmt) cc_final: 0.7964 (mtpp) REVERT: k 70 GLU cc_start: 0.7691 (pt0) cc_final: 0.7398 (pt0) REVERT: k 106 LYS cc_start: 0.8867 (mtpt) cc_final: 0.8651 (mtpp) REVERT: k 108 MET cc_start: 0.8621 (mmt) cc_final: 0.7842 (mmt) REVERT: k 176 LEU cc_start: 0.9205 (mm) cc_final: 0.8772 (mm) REVERT: k 184 ILE cc_start: 0.8124 (OUTLIER) cc_final: 0.7702 (tp) REVERT: k 186 ASN cc_start: 0.8942 (t0) cc_final: 0.8702 (t0) REVERT: k 227 TYR cc_start: 0.8977 (m-10) cc_final: 0.8316 (m-10) REVERT: k 375 MET cc_start: 0.8503 (mmt) cc_final: 0.8215 (mmm) REVERT: k 394 LEU cc_start: 0.9141 (tp) cc_final: 0.8920 (tp) REVERT: k 450 ASP cc_start: 0.8433 (m-30) cc_final: 0.8106 (m-30) REVERT: k 457 ASN cc_start: 0.9170 (m-40) cc_final: 0.8918 (m110) REVERT: k 482 MET cc_start: 0.9068 (ttp) cc_final: 0.8820 (ttp) REVERT: k 502 GLN cc_start: 0.8508 (pp30) cc_final: 0.8144 (pp30) REVERT: l 5 THR cc_start: 0.8713 (OUTLIER) cc_final: 0.8144 (p) REVERT: l 9 ASP cc_start: 0.7345 (m-30) cc_final: 0.6999 (m-30) REVERT: l 16 LYS cc_start: 0.8677 (mmtp) cc_final: 0.8343 (mmtt) REVERT: l 25 LEU cc_start: 0.8725 (mt) cc_final: 0.8339 (mt) REVERT: l 38 GLN cc_start: 0.8971 (tp-100) cc_final: 0.8745 (mm-40) REVERT: l 112 ASP cc_start: 0.8146 (m-30) cc_final: 0.7594 (m-30) REVERT: l 184 ILE cc_start: 0.8055 (OUTLIER) cc_final: 0.7853 (mm) REVERT: l 288 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7370 (mt-10) REVERT: l 502 GLN cc_start: 0.8277 (pp30) cc_final: 0.7819 (tm-30) REVERT: l 519 GLN cc_start: 0.8676 (mm110) cc_final: 0.8470 (mm-40) REVERT: l 527 ILE cc_start: 0.8815 (mm) cc_final: 0.8265 (mm) REVERT: l 531 GLN cc_start: 0.9049 (mt0) cc_final: 0.8583 (mt0) REVERT: l 549 GLU cc_start: 0.8467 (tp30) cc_final: 0.8218 (tp30) REVERT: l 552 LYS cc_start: 0.8453 (tptt) cc_final: 0.8161 (tppt) REVERT: m 121 GLU cc_start: 0.7649 (pt0) cc_final: 0.7312 (mt-10) REVERT: m 155 GLU cc_start: 0.8099 (pt0) cc_final: 0.7811 (pm20) REVERT: m 173 ASP cc_start: 0.8309 (m-30) cc_final: 0.7896 (m-30) REVERT: m 186 ASN cc_start: 0.8050 (t0) cc_final: 0.7816 (t0) REVERT: n 164 TYR cc_start: 0.8917 (m-80) cc_final: 0.8698 (m-80) REVERT: n 173 ASP cc_start: 0.7941 (m-30) cc_final: 0.7475 (m-30) REVERT: n 183 TYR cc_start: 0.8846 (m-80) cc_final: 0.8640 (m-80) REVERT: o 62 PHE cc_start: 0.8482 (m-80) cc_final: 0.8114 (m-80) REVERT: o 72 GLU cc_start: 0.7199 (pp20) cc_final: 0.6389 (pp20) REVERT: o 136 CYS cc_start: 0.8704 (m) cc_final: 0.8384 (m) REVERT: o 164 TYR cc_start: 0.8749 (m-80) cc_final: 0.7874 (m-80) REVERT: o 182 MET cc_start: 0.8639 (mmm) cc_final: 0.8284 (mmm) REVERT: p 121 GLU cc_start: 0.7656 (pt0) cc_final: 0.7329 (mt-10) REVERT: p 155 GLU cc_start: 0.8094 (pt0) cc_final: 0.7828 (pm20) REVERT: p 173 ASP cc_start: 0.8306 (m-30) cc_final: 0.7886 (m-30) REVERT: p 186 ASN cc_start: 0.8062 (t0) cc_final: 0.7821 (t0) REVERT: q 164 TYR cc_start: 0.8934 (m-80) cc_final: 0.8730 (m-80) REVERT: q 173 ASP cc_start: 0.7939 (m-30) cc_final: 0.7511 (m-30) REVERT: q 183 TYR cc_start: 0.8836 (m-80) cc_final: 0.8634 (m-80) REVERT: r 62 PHE cc_start: 0.8587 (m-80) cc_final: 0.8146 (m-80) REVERT: r 72 GLU cc_start: 0.7138 (pp20) cc_final: 0.6352 (pp20) REVERT: r 136 CYS cc_start: 0.8666 (m) cc_final: 0.8311 (m) REVERT: r 164 TYR cc_start: 0.8668 (m-80) cc_final: 0.7845 (m-80) REVERT: r 182 MET cc_start: 0.8651 (mmm) cc_final: 0.8256 (mmm) REVERT: s 121 GLU cc_start: 0.7638 (pt0) cc_final: 0.7295 (mt-10) REVERT: s 155 GLU cc_start: 0.8094 (pt0) cc_final: 0.7832 (pm20) REVERT: s 173 ASP cc_start: 0.8324 (m-30) cc_final: 0.7896 (m-30) REVERT: s 186 ASN cc_start: 0.8079 (t0) cc_final: 0.7803 (t0) REVERT: t 155 GLU cc_start: 0.8265 (pt0) cc_final: 0.8064 (pm20) REVERT: t 173 ASP cc_start: 0.7935 (m-30) cc_final: 0.7494 (m-30) REVERT: t 183 TYR cc_start: 0.8840 (m-80) cc_final: 0.8634 (m-80) REVERT: u 62 PHE cc_start: 0.8548 (m-80) cc_final: 0.8164 (m-80) REVERT: u 72 GLU cc_start: 0.7121 (pp20) cc_final: 0.6312 (pp20) REVERT: u 136 CYS cc_start: 0.8702 (m) cc_final: 0.8362 (m) REVERT: u 164 TYR cc_start: 0.8730 (m-80) cc_final: 0.7972 (m-80) REVERT: u 182 MET cc_start: 0.8684 (mmm) cc_final: 0.8328 (mmm) REVERT: v 106 THR cc_start: 0.8407 (m) cc_final: 0.8071 (m) REVERT: v 121 GLU cc_start: 0.7646 (pt0) cc_final: 0.7325 (mt-10) REVERT: v 155 GLU cc_start: 0.8152 (pt0) cc_final: 0.7881 (pm20) REVERT: v 173 ASP cc_start: 0.8276 (m-30) cc_final: 0.7880 (m-30) REVERT: v 186 ASN cc_start: 0.8070 (t0) cc_final: 0.7809 (t0) REVERT: w 87 ILE cc_start: 0.8397 (tp) cc_final: 0.7829 (tp) REVERT: w 106 THR cc_start: 0.7608 (m) cc_final: 0.7230 (m) REVERT: w 155 GLU cc_start: 0.8292 (pt0) cc_final: 0.8077 (pm20) REVERT: x 62 PHE cc_start: 0.8575 (m-80) cc_final: 0.8138 (m-80) REVERT: x 72 GLU cc_start: 0.7110 (pp20) cc_final: 0.6306 (pp20) REVERT: x 136 CYS cc_start: 0.8694 (m) cc_final: 0.8358 (m) REVERT: x 164 TYR cc_start: 0.8748 (m-80) cc_final: 0.7981 (m-80) REVERT: x 182 MET cc_start: 0.8675 (mmm) cc_final: 0.8353 (mmm) REVERT: A 15 ASP cc_start: 0.7764 (m-30) cc_final: 0.7514 (m-30) REVERT: A 33 GLN cc_start: 0.7972 (mm110) cc_final: 0.7643 (mm110) REVERT: A 48 GLN cc_start: 0.8808 (tm-30) cc_final: 0.8229 (tm-30) REVERT: A 58 LYS cc_start: 0.8895 (mttt) cc_final: 0.8605 (mtmt) REVERT: A 126 PHE cc_start: 0.7779 (t80) cc_final: 0.7148 (t80) REVERT: A 169 GLU cc_start: 0.8451 (tt0) cc_final: 0.7740 (tp30) REVERT: A 170 LYS cc_start: 0.8917 (ttmt) cc_final: 0.8659 (ttpt) REVERT: A 198 TRP cc_start: 0.7418 (t60) cc_final: 0.6188 (t60) REVERT: A 226 PHE cc_start: 0.8544 (t80) cc_final: 0.8265 (t80) REVERT: A 227 ARG cc_start: 0.8304 (mmt90) cc_final: 0.8071 (mpt-90) REVERT: B 15 ASP cc_start: 0.7732 (m-30) cc_final: 0.7377 (m-30) REVERT: B 32 MET cc_start: 0.8169 (ttp) cc_final: 0.7775 (ttp) REVERT: B 48 GLN cc_start: 0.8599 (tm-30) cc_final: 0.7794 (tm-30) REVERT: B 69 ASN cc_start: 0.8951 (m110) cc_final: 0.8323 (t0) REVERT: B 167 GLU cc_start: 0.8335 (tp30) cc_final: 0.7637 (tp30) REVERT: B 170 LYS cc_start: 0.9046 (ttmt) cc_final: 0.8682 (ttpt) REVERT: C 15 ASP cc_start: 0.7820 (m-30) cc_final: 0.7129 (m-30) REVERT: C 48 GLN cc_start: 0.8464 (tm-30) cc_final: 0.7796 (tm-30) REVERT: C 56 ARG cc_start: 0.7837 (mtt-85) cc_final: 0.7346 (ttm170) REVERT: C 58 LYS cc_start: 0.8575 (mttt) cc_final: 0.8317 (mtmt) REVERT: C 76 GLU cc_start: 0.8314 (tt0) cc_final: 0.7771 (tp30) REVERT: C 126 PHE cc_start: 0.7448 (t80) cc_final: 0.7157 (t80) REVERT: C 167 GLU cc_start: 0.8597 (tp30) cc_final: 0.8389 (tp30) REVERT: C 170 LYS cc_start: 0.9012 (ttmt) cc_final: 0.8662 (tttt) REVERT: D 15 ASP cc_start: 0.7762 (m-30) cc_final: 0.7515 (m-30) REVERT: D 33 GLN cc_start: 0.7986 (mm110) cc_final: 0.7670 (mm110) REVERT: D 39 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7885 (mm-30) REVERT: D 48 GLN cc_start: 0.8653 (tm-30) cc_final: 0.8062 (tm-30) REVERT: D 58 LYS cc_start: 0.8911 (mttt) cc_final: 0.8633 (mtmt) REVERT: D 169 GLU cc_start: 0.8428 (tt0) cc_final: 0.7724 (tp30) REVERT: D 170 LYS cc_start: 0.8931 (ttmt) cc_final: 0.8653 (ttpt) REVERT: D 198 TRP cc_start: 0.7407 (t60) cc_final: 0.6177 (t60) REVERT: D 226 PHE cc_start: 0.8581 (t80) cc_final: 0.8338 (t80) REVERT: D 227 ARG cc_start: 0.8289 (mmt90) cc_final: 0.8067 (mpt-90) REVERT: E 15 ASP cc_start: 0.7664 (m-30) cc_final: 0.7312 (m-30) REVERT: E 32 MET cc_start: 0.7847 (ttp) cc_final: 0.7497 (ttp) REVERT: E 48 GLN cc_start: 0.8605 (tm-30) cc_final: 0.7774 (tm-30) REVERT: E 69 ASN cc_start: 0.8957 (m110) cc_final: 0.8356 (t0) REVERT: E 167 GLU cc_start: 0.8329 (tp30) cc_final: 0.7624 (tp30) REVERT: E 170 LYS cc_start: 0.9057 (ttmt) cc_final: 0.8498 (tptm) REVERT: F 15 ASP cc_start: 0.7728 (m-30) cc_final: 0.7011 (m-30) REVERT: F 48 GLN cc_start: 0.8435 (tm-30) cc_final: 0.7871 (tm-30) REVERT: F 56 ARG cc_start: 0.7811 (mtt-85) cc_final: 0.6886 (ttm170) REVERT: F 58 LYS cc_start: 0.8714 (mttt) cc_final: 0.8450 (mtmt) REVERT: F 76 GLU cc_start: 0.8352 (tt0) cc_final: 0.7836 (tp30) REVERT: F 103 LEU cc_start: 0.9053 (tp) cc_final: 0.8753 (tp) REVERT: F 126 PHE cc_start: 0.7500 (t80) cc_final: 0.7263 (t80) REVERT: F 169 GLU cc_start: 0.8121 (tt0) cc_final: 0.7721 (tp30) REVERT: F 170 LYS cc_start: 0.8990 (ttmt) cc_final: 0.8754 (ttpp) REVERT: F 231 VAL cc_start: 0.9087 (OUTLIER) cc_final: 0.8864 (p) REVERT: G 15 ASP cc_start: 0.7759 (m-30) cc_final: 0.7520 (m-30) REVERT: G 33 GLN cc_start: 0.7976 (mm110) cc_final: 0.7662 (mm110) REVERT: G 39 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7844 (mm-30) REVERT: G 48 GLN cc_start: 0.8698 (tm-30) cc_final: 0.8114 (tm-30) REVERT: G 126 PHE cc_start: 0.7749 (t80) cc_final: 0.7125 (t80) REVERT: G 169 GLU cc_start: 0.8421 (tt0) cc_final: 0.7721 (tp30) REVERT: G 170 LYS cc_start: 0.8926 (ttmt) cc_final: 0.8651 (ttpt) REVERT: G 198 TRP cc_start: 0.7452 (t60) cc_final: 0.6281 (t60) REVERT: G 225 LEU cc_start: 0.8666 (tp) cc_final: 0.8423 (tp) REVERT: G 227 ARG cc_start: 0.8269 (mmt90) cc_final: 0.8067 (mpt-90) REVERT: H 15 ASP cc_start: 0.7756 (m-30) cc_final: 0.7409 (m-30) REVERT: H 32 MET cc_start: 0.8050 (ttp) cc_final: 0.7578 (ttp) REVERT: H 48 GLN cc_start: 0.8557 (tm-30) cc_final: 0.7714 (tm-30) REVERT: H 69 ASN cc_start: 0.8927 (m110) cc_final: 0.8316 (t0) REVERT: H 170 LYS cc_start: 0.9028 (ttmt) cc_final: 0.8476 (tptm) REVERT: I 15 ASP cc_start: 0.7748 (m-30) cc_final: 0.7050 (m-30) REVERT: I 48 GLN cc_start: 0.8365 (tm-30) cc_final: 0.7735 (tm-30) REVERT: I 56 ARG cc_start: 0.7825 (mtt-85) cc_final: 0.6911 (ttm170) REVERT: I 58 LYS cc_start: 0.8524 (mttt) cc_final: 0.8275 (mtmt) REVERT: I 76 GLU cc_start: 0.8347 (tt0) cc_final: 0.7684 (tp30) REVERT: I 103 LEU cc_start: 0.9031 (tp) cc_final: 0.8806 (tp) REVERT: I 170 LYS cc_start: 0.8991 (ttmt) cc_final: 0.8757 (ttpp) REVERT: I 231 VAL cc_start: 0.9119 (OUTLIER) cc_final: 0.8913 (p) REVERT: J 15 ASP cc_start: 0.7778 (m-30) cc_final: 0.7522 (m-30) REVERT: J 33 GLN cc_start: 0.8016 (mm110) cc_final: 0.7663 (mm110) REVERT: J 39 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7908 (mm-30) REVERT: J 48 GLN cc_start: 0.8644 (tm-30) cc_final: 0.8058 (tm-30) REVERT: J 126 PHE cc_start: 0.7803 (t80) cc_final: 0.7559 (t80) REVERT: J 169 GLU cc_start: 0.8402 (tt0) cc_final: 0.7722 (tp30) REVERT: J 170 LYS cc_start: 0.8941 (ttmt) cc_final: 0.8660 (ttpt) REVERT: J 198 TRP cc_start: 0.7443 (t60) cc_final: 0.6140 (t60) REVERT: J 226 PHE cc_start: 0.8558 (t80) cc_final: 0.8288 (t80) REVERT: J 227 ARG cc_start: 0.8286 (mmt90) cc_final: 0.8066 (mpt-90) REVERT: K 15 ASP cc_start: 0.7841 (m-30) cc_final: 0.7487 (m-30) REVERT: K 32 MET cc_start: 0.8224 (ttp) cc_final: 0.7749 (ttp) REVERT: K 48 GLN cc_start: 0.8589 (tm-30) cc_final: 0.7767 (tm-30) REVERT: K 69 ASN cc_start: 0.8940 (m110) cc_final: 0.8326 (t0) REVERT: K 167 GLU cc_start: 0.8365 (tp30) cc_final: 0.7614 (tp30) REVERT: K 170 LYS cc_start: 0.9052 (ttmt) cc_final: 0.8727 (tptm) REVERT: L 15 ASP cc_start: 0.7787 (m-30) cc_final: 0.7475 (m-30) REVERT: L 48 GLN cc_start: 0.8385 (tm-30) cc_final: 0.7746 (tm-30) REVERT: L 56 ARG cc_start: 0.7808 (mtt-85) cc_final: 0.6886 (ttm170) REVERT: L 58 LYS cc_start: 0.8557 (mttt) cc_final: 0.8293 (mtmt) REVERT: L 76 GLU cc_start: 0.8324 (tt0) cc_final: 0.7700 (tp30) REVERT: L 170 LYS cc_start: 0.9001 (ttmt) cc_final: 0.8640 (tttt) REVERT: L 231 VAL cc_start: 0.9118 (OUTLIER) cc_final: 0.8911 (p) outliers start: 144 outliers final: 49 residues processed: 2991 average time/residue: 0.8866 time to fit residues: 4510.3960 Evaluate side-chains 2213 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 2147 time to evaluate : 8.572 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 26 GLU Chi-restraints excluded: chain a residue 296 GLU Chi-restraints excluded: chain a residue 300 THR Chi-restraints excluded: chain a residue 406 GLU Chi-restraints excluded: chain b residue 184 ILE Chi-restraints excluded: chain b residue 296 GLU Chi-restraints excluded: chain b residue 300 THR Chi-restraints excluded: chain b residue 406 GLU Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 26 GLU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 296 GLU Chi-restraints excluded: chain c residue 300 THR Chi-restraints excluded: chain c residue 406 GLU Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 26 GLU Chi-restraints excluded: chain d residue 296 GLU Chi-restraints excluded: chain d residue 300 THR Chi-restraints excluded: chain d residue 406 GLU Chi-restraints excluded: chain e residue 184 ILE Chi-restraints excluded: chain e residue 296 GLU Chi-restraints excluded: chain e residue 300 THR Chi-restraints excluded: chain e residue 406 GLU Chi-restraints excluded: chain f residue 5 THR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 296 GLU Chi-restraints excluded: chain f residue 300 THR Chi-restraints excluded: chain f residue 406 GLU Chi-restraints excluded: chain f residue 518 LEU Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 26 GLU Chi-restraints excluded: chain g residue 296 GLU Chi-restraints excluded: chain g residue 300 THR Chi-restraints excluded: chain g residue 406 GLU Chi-restraints excluded: chain h residue 26 GLU Chi-restraints excluded: chain h residue 184 ILE Chi-restraints excluded: chain h residue 296 GLU Chi-restraints excluded: chain h residue 300 THR Chi-restraints excluded: chain h residue 406 GLU Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 296 GLU Chi-restraints excluded: chain i residue 300 THR Chi-restraints excluded: chain i residue 406 GLU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 26 GLU Chi-restraints excluded: chain j residue 296 GLU Chi-restraints excluded: chain j residue 300 THR Chi-restraints excluded: chain j residue 406 GLU Chi-restraints excluded: chain k residue 184 ILE Chi-restraints excluded: chain k residue 296 GLU Chi-restraints excluded: chain k residue 300 THR Chi-restraints excluded: chain k residue 406 GLU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 184 ILE Chi-restraints excluded: chain l residue 296 GLU Chi-restraints excluded: chain l residue 300 THR Chi-restraints excluded: chain l residue 406 GLU Chi-restraints excluded: chain E residue 231 VAL Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain I residue 231 VAL Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 231 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1013 optimal weight: 0.1980 chunk 909 optimal weight: 2.9990 chunk 504 optimal weight: 0.7980 chunk 310 optimal weight: 2.9990 chunk 613 optimal weight: 4.9990 chunk 485 optimal weight: 0.9980 chunk 940 optimal weight: 1.9990 chunk 363 optimal weight: 0.9990 chunk 571 optimal weight: 1.9990 chunk 700 optimal weight: 0.6980 chunk 1089 optimal weight: 1.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 129 GLN a 223 ASN a 501 GLN a 516 GLN b 129 GLN b 207 ASN b 221 ASN b 223 ASN ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 501 GLN b 516 GLN c 8 ASN c 129 GLN c 207 ASN c 223 ASN c 341 GLN c 359 ASN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 516 GLN d 129 GLN d 223 ASN d 501 GLN d 516 GLN e 129 GLN e 134 ASN e 207 ASN e 221 ASN e 223 ASN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 501 GLN e 516 GLN f 129 GLN f 207 ASN f 223 ASN f 341 GLN f 359 ASN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 516 GLN g 129 GLN g 223 ASN g 501 GLN g 516 GLN h 129 GLN h 207 ASN h 221 ASN h 223 ASN ** h 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 501 GLN h 516 GLN h 531 GLN i 8 ASN i 129 GLN i 207 ASN i 341 GLN i 359 ASN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 516 GLN j 129 GLN j 223 ASN j 501 GLN j 516 GLN k 129 GLN k 134 ASN k 221 ASN ** k 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 501 GLN k 516 GLN l 129 GLN l 186 ASN l 207 ASN l 223 ASN l 341 GLN l 359 ASN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 516 GLN m 36 GLN n 22 ASN o 22 ASN p 22 ASN p 36 GLN r 22 ASN ** s 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 36 GLN t 22 ASN ** v 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 22 ASN A 9 ASN A 51 GLN A 71 GLN A 131 GLN A 145 ASN A 149 GLN A 172 ASN B 9 ASN B 54 GLN B 71 GLN B 131 GLN B 145 ASN B 149 GLN B 172 ASN C 9 ASN C 51 GLN C 54 GLN C 67 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 145 ASN C 149 GLN C 172 ASN C 217 GLN D 9 ASN D 51 GLN D 54 GLN D 71 GLN D 131 GLN D 145 ASN D 149 GLN D 172 ASN E 9 ASN E 54 GLN E 71 GLN E 131 GLN E 145 ASN E 149 GLN E 172 ASN F 9 ASN F 51 GLN F 54 GLN F 67 GLN F 131 GLN F 145 ASN F 149 GLN F 172 ASN G 9 ASN G 21 ASN G 51 GLN G 54 GLN G 71 GLN G 131 GLN G 145 ASN G 149 GLN G 172 ASN G 217 GLN H 9 ASN H 21 ASN H 54 GLN H 71 GLN H 131 GLN H 145 ASN H 149 GLN ** H 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 172 ASN I 9 ASN I 51 GLN I 54 GLN I 67 GLN ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN I 149 GLN I 172 ASN I 217 GLN J 9 ASN J 21 ASN J 51 GLN J 54 GLN J 71 GLN J 131 GLN J 145 ASN J 149 GLN J 172 ASN J 217 GLN K 9 ASN K 21 ASN K 54 GLN K 71 GLN K 131 GLN K 145 ASN K 149 GLN K 172 ASN L 9 ASN L 51 GLN L 54 GLN L 67 GLN L 131 GLN L 145 ASN L 149 GLN L 172 ASN L 217 GLN Total number of N/Q/H flips: 174 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 0.1490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 99480 Z= 0.205 Angle : 0.566 10.274 134088 Z= 0.296 Chirality : 0.041 0.174 15420 Planarity : 0.003 0.036 17340 Dihedral : 5.551 48.535 13146 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.53 % Favored : 93.47 % Rotamer: Outliers : 2.01 % Allowed : 14.26 % Favored : 83.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.78 (0.08), residues: 12108 helix: 0.66 (0.06), residues: 6168 sheet: -1.23 (0.12), residues: 1656 loop : -1.93 (0.09), residues: 4284 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP d 220 HIS 0.004 0.001 HIS I 234 PHE 0.017 0.001 PHE J 183 TYR 0.023 0.001 TYR c 255 ARG 0.007 0.000 ARG H 232 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2526 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 2306 time to evaluate : 8.685 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8629 (mmtp) cc_final: 0.8382 (mmtt) REVERT: a 106 LYS cc_start: 0.8906 (mtpt) cc_final: 0.8673 (mtpp) REVERT: a 189 ASN cc_start: 0.7667 (t0) cc_final: 0.7445 (t0) REVERT: a 317 ASP cc_start: 0.8489 (p0) cc_final: 0.8235 (p0) REVERT: a 321 GLN cc_start: 0.8499 (tp-100) cc_final: 0.8216 (tt0) REVERT: a 341 GLN cc_start: 0.8215 (mt0) cc_final: 0.7952 (mp10) REVERT: a 441 LYS cc_start: 0.8877 (mtpt) cc_final: 0.8572 (mtpp) REVERT: a 450 ASP cc_start: 0.8064 (m-30) cc_final: 0.7796 (m-30) REVERT: a 483 ASP cc_start: 0.6919 (t0) cc_final: 0.6641 (t0) REVERT: a 502 GLN cc_start: 0.8113 (pp30) cc_final: 0.7847 (pp30) REVERT: a 512 ASN cc_start: 0.8515 (m110) cc_final: 0.8217 (m110) REVERT: a 539 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7345 (tp30) REVERT: b 16 LYS cc_start: 0.8581 (mmtp) cc_final: 0.8352 (mmtt) REVERT: b 38 GLN cc_start: 0.8663 (tp-100) cc_final: 0.8261 (tp40) REVERT: b 63 LYS cc_start: 0.8455 (ttmt) cc_final: 0.7975 (mtpp) REVERT: b 106 LYS cc_start: 0.8933 (mtpt) cc_final: 0.8615 (mtpp) REVERT: b 167 MET cc_start: 0.9093 (mtm) cc_final: 0.8885 (ptp) REVERT: b 176 LEU cc_start: 0.9239 (mm) cc_final: 0.8610 (mm) REVERT: b 184 ILE cc_start: 0.8237 (mm) cc_final: 0.7868 (tp) REVERT: b 186 ASN cc_start: 0.8927 (t0) cc_final: 0.8687 (t0) REVERT: b 189 ASN cc_start: 0.7867 (t0) cc_final: 0.7603 (t0) REVERT: b 227 TYR cc_start: 0.8981 (m-10) cc_final: 0.7976 (m-10) REVERT: b 293 ASP cc_start: 0.7387 (OUTLIER) cc_final: 0.7015 (m-30) REVERT: b 321 GLN cc_start: 0.8650 (tp-100) cc_final: 0.8319 (tt0) REVERT: b 374 LEU cc_start: 0.7938 (OUTLIER) cc_final: 0.7559 (pp) REVERT: b 429 ASN cc_start: 0.7502 (m-40) cc_final: 0.7121 (m-40) REVERT: b 450 ASP cc_start: 0.8398 (m-30) cc_final: 0.8116 (m-30) REVERT: b 475 VAL cc_start: 0.9100 (OUTLIER) cc_final: 0.8748 (t) REVERT: b 482 MET cc_start: 0.9036 (ttp) cc_final: 0.8816 (ttp) REVERT: b 484 SER cc_start: 0.8646 (t) cc_final: 0.8321 (t) REVERT: b 502 GLN cc_start: 0.8403 (pp30) cc_final: 0.8135 (pp30) REVERT: c 16 LYS cc_start: 0.8669 (mmtp) cc_final: 0.8381 (mmtt) REVERT: c 25 LEU cc_start: 0.8922 (mt) cc_final: 0.8661 (mt) REVERT: c 39 ASP cc_start: 0.8501 (p0) cc_final: 0.8213 (p0) REVERT: c 105 ASP cc_start: 0.8516 (m-30) cc_final: 0.8296 (m-30) REVERT: c 112 ASP cc_start: 0.8054 (m-30) cc_final: 0.7538 (m-30) REVERT: c 279 MET cc_start: 0.9139 (OUTLIER) cc_final: 0.8926 (ptm) REVERT: c 288 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7413 (mt-10) REVERT: c 552 LYS cc_start: 0.8274 (tptt) cc_final: 0.8042 (tppt) REVERT: d 16 LYS cc_start: 0.8628 (mmtp) cc_final: 0.8399 (mmtt) REVERT: d 56 MET cc_start: 0.8025 (tpt) cc_final: 0.7675 (tpp) REVERT: d 106 LYS cc_start: 0.8924 (mtpt) cc_final: 0.8692 (mtpp) REVERT: d 189 ASN cc_start: 0.7459 (t0) cc_final: 0.7247 (t0) REVERT: d 317 ASP cc_start: 0.8540 (p0) cc_final: 0.8294 (p0) REVERT: d 321 GLN cc_start: 0.8483 (tp-100) cc_final: 0.8197 (tt0) REVERT: d 341 GLN cc_start: 0.8218 (mt0) cc_final: 0.7951 (mp10) REVERT: d 441 LYS cc_start: 0.8877 (mtpt) cc_final: 0.8531 (mtpp) REVERT: d 483 ASP cc_start: 0.7003 (t0) cc_final: 0.6672 (t0) REVERT: d 502 GLN cc_start: 0.8117 (pp30) cc_final: 0.7854 (pp30) REVERT: d 512 ASN cc_start: 0.8514 (m110) cc_final: 0.8221 (m110) REVERT: d 539 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7300 (tp30) REVERT: d 543 LEU cc_start: 0.8692 (tp) cc_final: 0.8447 (tp) REVERT: e 16 LYS cc_start: 0.8585 (mmtp) cc_final: 0.8345 (mmtt) REVERT: e 38 GLN cc_start: 0.8667 (tp-100) cc_final: 0.8265 (tp40) REVERT: e 63 LYS cc_start: 0.8469 (ttmt) cc_final: 0.7976 (mtpp) REVERT: e 106 LYS cc_start: 0.8926 (mtpt) cc_final: 0.8595 (mtpp) REVERT: e 108 MET cc_start: 0.8640 (mmt) cc_final: 0.7364 (mmt) REVERT: e 131 LYS cc_start: 0.7753 (tppt) cc_final: 0.7531 (tppt) REVERT: e 167 MET cc_start: 0.9136 (mtm) cc_final: 0.8639 (ptp) REVERT: e 176 LEU cc_start: 0.9238 (mm) cc_final: 0.8601 (mm) REVERT: e 184 ILE cc_start: 0.8228 (mm) cc_final: 0.7845 (tp) REVERT: e 186 ASN cc_start: 0.8932 (t0) cc_final: 0.8703 (t0) REVERT: e 189 ASN cc_start: 0.7865 (t0) cc_final: 0.7598 (t0) REVERT: e 227 TYR cc_start: 0.8987 (m-10) cc_final: 0.7965 (m-10) REVERT: e 289 ASP cc_start: 0.8856 (p0) cc_final: 0.8641 (p0) REVERT: e 293 ASP cc_start: 0.7411 (OUTLIER) cc_final: 0.6994 (m-30) REVERT: e 429 ASN cc_start: 0.7944 (m-40) cc_final: 0.7724 (m-40) REVERT: e 450 ASP cc_start: 0.8413 (m-30) cc_final: 0.8186 (m-30) REVERT: e 475 VAL cc_start: 0.9109 (OUTLIER) cc_final: 0.8830 (t) REVERT: e 482 MET cc_start: 0.8998 (ttp) cc_final: 0.8796 (ttp) REVERT: e 484 SER cc_start: 0.8640 (t) cc_final: 0.8296 (t) REVERT: e 502 GLN cc_start: 0.8420 (pp30) cc_final: 0.8148 (pp30) REVERT: e 544 SER cc_start: 0.8475 (t) cc_final: 0.8187 (t) REVERT: f 16 LYS cc_start: 0.8672 (mmtp) cc_final: 0.8392 (mmtt) REVERT: f 25 LEU cc_start: 0.8798 (mt) cc_final: 0.8464 (mt) REVERT: f 39 ASP cc_start: 0.8578 (p0) cc_final: 0.8259 (p0) REVERT: f 105 ASP cc_start: 0.8513 (m-30) cc_final: 0.8309 (m-30) REVERT: f 112 ASP cc_start: 0.8098 (m-30) cc_final: 0.7569 (m-30) REVERT: f 250 GLU cc_start: 0.7853 (pm20) cc_final: 0.7524 (pm20) REVERT: f 279 MET cc_start: 0.9119 (OUTLIER) cc_final: 0.8916 (ptm) REVERT: f 288 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7430 (mt-10) REVERT: f 478 MET cc_start: 0.9339 (ttt) cc_final: 0.8905 (ttt) REVERT: f 543 LEU cc_start: 0.8971 (tp) cc_final: 0.8446 (mt) REVERT: g 16 LYS cc_start: 0.8616 (mmtp) cc_final: 0.8373 (mmtt) REVERT: g 106 LYS cc_start: 0.8906 (mtpt) cc_final: 0.8660 (mtpp) REVERT: g 131 LYS cc_start: 0.7827 (tppt) cc_final: 0.7527 (tppt) REVERT: g 189 ASN cc_start: 0.7670 (t0) cc_final: 0.7466 (t0) REVERT: g 321 GLN cc_start: 0.8500 (tp-100) cc_final: 0.8194 (tt0) REVERT: g 341 GLN cc_start: 0.8200 (mt0) cc_final: 0.7901 (mp10) REVERT: g 441 LYS cc_start: 0.8883 (mtpt) cc_final: 0.8496 (mtpp) REVERT: g 483 ASP cc_start: 0.6964 (t0) cc_final: 0.6648 (t0) REVERT: g 502 GLN cc_start: 0.8112 (pp30) cc_final: 0.7842 (pp30) REVERT: g 512 ASN cc_start: 0.8525 (m110) cc_final: 0.8225 (m110) REVERT: h 16 LYS cc_start: 0.8590 (mmtp) cc_final: 0.8351 (mmtt) REVERT: h 38 GLN cc_start: 0.8695 (tp-100) cc_final: 0.8275 (tp40) REVERT: h 56 MET cc_start: 0.8233 (tpt) cc_final: 0.7928 (tpt) REVERT: h 63 LYS cc_start: 0.8445 (ttmt) cc_final: 0.7988 (mtpp) REVERT: h 106 LYS cc_start: 0.8909 (mtpt) cc_final: 0.8577 (mtpp) REVERT: h 108 MET cc_start: 0.8640 (mmt) cc_final: 0.7381 (mmt) REVERT: h 167 MET cc_start: 0.9066 (mtm) cc_final: 0.8586 (ptp) REVERT: h 176 LEU cc_start: 0.9223 (mm) cc_final: 0.8602 (mm) REVERT: h 184 ILE cc_start: 0.8224 (mm) cc_final: 0.7849 (tp) REVERT: h 186 ASN cc_start: 0.8931 (t0) cc_final: 0.8695 (t0) REVERT: h 189 ASN cc_start: 0.7808 (t0) cc_final: 0.7532 (t0) REVERT: h 227 TYR cc_start: 0.8961 (m-10) cc_final: 0.7973 (m-10) REVERT: h 293 ASP cc_start: 0.7405 (OUTLIER) cc_final: 0.7013 (m-30) REVERT: h 374 LEU cc_start: 0.7996 (OUTLIER) cc_final: 0.7637 (pp) REVERT: h 429 ASN cc_start: 0.7928 (m-40) cc_final: 0.7707 (m-40) REVERT: h 450 ASP cc_start: 0.8469 (m-30) cc_final: 0.8236 (m-30) REVERT: h 502 GLN cc_start: 0.8451 (pp30) cc_final: 0.8188 (pp30) REVERT: h 522 LYS cc_start: 0.8975 (tmtt) cc_final: 0.8533 (tmtt) REVERT: h 543 LEU cc_start: 0.8735 (tp) cc_final: 0.8033 (mt) REVERT: h 544 SER cc_start: 0.8478 (t) cc_final: 0.8108 (t) REVERT: i 16 LYS cc_start: 0.8676 (mmtp) cc_final: 0.8402 (mmtt) REVERT: i 25 LEU cc_start: 0.8764 (mt) cc_final: 0.8503 (mt) REVERT: i 38 GLN cc_start: 0.8940 (tp-100) cc_final: 0.8681 (mm-40) REVERT: i 39 ASP cc_start: 0.8575 (p0) cc_final: 0.8235 (p0) REVERT: i 112 ASP cc_start: 0.8065 (m-30) cc_final: 0.7532 (m-30) REVERT: i 279 MET cc_start: 0.9123 (OUTLIER) cc_final: 0.8915 (ptm) REVERT: i 288 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7443 (mt-10) REVERT: i 478 MET cc_start: 0.9340 (ttt) cc_final: 0.8903 (ttt) REVERT: i 527 ILE cc_start: 0.8769 (mm) cc_final: 0.8513 (mm) REVERT: i 543 LEU cc_start: 0.8981 (tp) cc_final: 0.8433 (mt) REVERT: i 552 LYS cc_start: 0.8271 (tptt) cc_final: 0.8040 (tppt) REVERT: j 16 LYS cc_start: 0.8624 (mmtp) cc_final: 0.8366 (mmtt) REVERT: j 106 LYS cc_start: 0.8909 (mtpt) cc_final: 0.8671 (mtpp) REVERT: j 189 ASN cc_start: 0.7395 (t0) cc_final: 0.7182 (t0) REVERT: j 317 ASP cc_start: 0.8541 (p0) cc_final: 0.8320 (p0) REVERT: j 321 GLN cc_start: 0.8498 (tp-100) cc_final: 0.8207 (tt0) REVERT: j 341 GLN cc_start: 0.8231 (mt0) cc_final: 0.7920 (mp10) REVERT: j 483 ASP cc_start: 0.7013 (t0) cc_final: 0.6702 (t0) REVERT: j 502 GLN cc_start: 0.8100 (pp30) cc_final: 0.7839 (pp30) REVERT: j 512 ASN cc_start: 0.8507 (m110) cc_final: 0.8213 (m110) REVERT: j 539 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7298 (tp30) REVERT: j 543 LEU cc_start: 0.8688 (tp) cc_final: 0.8435 (tp) REVERT: k 16 LYS cc_start: 0.8583 (mmtp) cc_final: 0.8316 (mmtt) REVERT: k 38 GLN cc_start: 0.8688 (tp-100) cc_final: 0.8293 (tp40) REVERT: k 56 MET cc_start: 0.8212 (tpt) cc_final: 0.7887 (tpt) REVERT: k 63 LYS cc_start: 0.8432 (ttmt) cc_final: 0.7966 (mtpp) REVERT: k 106 LYS cc_start: 0.8933 (mtpt) cc_final: 0.8604 (mtpp) REVERT: k 176 LEU cc_start: 0.9192 (mm) cc_final: 0.8595 (mm) REVERT: k 184 ILE cc_start: 0.8222 (mm) cc_final: 0.7852 (tp) REVERT: k 186 ASN cc_start: 0.8960 (t0) cc_final: 0.8728 (t0) REVERT: k 227 TYR cc_start: 0.8990 (m-10) cc_final: 0.7967 (m-10) REVERT: k 293 ASP cc_start: 0.7460 (OUTLIER) cc_final: 0.7094 (m-30) REVERT: k 374 LEU cc_start: 0.7946 (OUTLIER) cc_final: 0.7579 (pp) REVERT: k 429 ASN cc_start: 0.7508 (m-40) cc_final: 0.7099 (m-40) REVERT: k 475 VAL cc_start: 0.9135 (OUTLIER) cc_final: 0.8764 (t) REVERT: k 482 MET cc_start: 0.9025 (ttp) cc_final: 0.8813 (ttp) REVERT: k 502 GLN cc_start: 0.8406 (pp30) cc_final: 0.8138 (pp30) REVERT: l 9 ASP cc_start: 0.7414 (m-30) cc_final: 0.6876 (m-30) REVERT: l 16 LYS cc_start: 0.8679 (mmtp) cc_final: 0.8375 (mmtt) REVERT: l 25 LEU cc_start: 0.8780 (mt) cc_final: 0.8464 (mt) REVERT: l 39 ASP cc_start: 0.8575 (p0) cc_final: 0.8264 (p0) REVERT: l 105 ASP cc_start: 0.8508 (m-30) cc_final: 0.8303 (m-30) REVERT: l 112 ASP cc_start: 0.8057 (m-30) cc_final: 0.7556 (m-30) REVERT: l 279 MET cc_start: 0.9088 (OUTLIER) cc_final: 0.8886 (ptm) REVERT: l 288 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7414 (mt-10) REVERT: l 329 LEU cc_start: 0.8870 (mt) cc_final: 0.8670 (mt) REVERT: l 478 MET cc_start: 0.9339 (ttt) cc_final: 0.8940 (ttt) REVERT: l 502 GLN cc_start: 0.8250 (pp30) cc_final: 0.7879 (pp30) REVERT: l 552 LYS cc_start: 0.8411 (tptt) cc_final: 0.8194 (tppt) REVERT: m 2 ILE cc_start: 0.9242 (mt) cc_final: 0.8935 (mt) REVERT: m 121 GLU cc_start: 0.7630 (pt0) cc_final: 0.7366 (mt-10) REVERT: m 124 ARG cc_start: 0.7462 (mtm110) cc_final: 0.7094 (ptp90) REVERT: m 173 ASP cc_start: 0.8221 (m-30) cc_final: 0.7888 (m-30) REVERT: n 173 ASP cc_start: 0.7879 (m-30) cc_final: 0.7462 (m-30) REVERT: n 183 TYR cc_start: 0.8782 (m-80) cc_final: 0.8301 (m-80) REVERT: o 62 PHE cc_start: 0.8392 (m-80) cc_final: 0.6737 (m-80) REVERT: o 102 ARG cc_start: 0.8204 (mtm-85) cc_final: 0.7909 (mtp85) REVERT: o 136 CYS cc_start: 0.8782 (m) cc_final: 0.8462 (m) REVERT: o 164 TYR cc_start: 0.8725 (m-80) cc_final: 0.7969 (m-80) REVERT: p 2 ILE cc_start: 0.9240 (mt) cc_final: 0.8944 (mt) REVERT: p 121 GLU cc_start: 0.7653 (pt0) cc_final: 0.7391 (mt-10) REVERT: p 124 ARG cc_start: 0.7503 (mtm110) cc_final: 0.7155 (ptp90) REVERT: p 155 GLU cc_start: 0.8096 (pt0) cc_final: 0.7722 (pm20) REVERT: p 173 ASP cc_start: 0.8129 (m-30) cc_final: 0.7826 (m-30) REVERT: q 173 ASP cc_start: 0.7885 (m-30) cc_final: 0.7425 (m-30) REVERT: q 183 TYR cc_start: 0.8757 (m-80) cc_final: 0.8241 (m-80) REVERT: r 62 PHE cc_start: 0.8475 (m-80) cc_final: 0.6743 (m-80) REVERT: r 102 ARG cc_start: 0.8256 (mtm-85) cc_final: 0.8012 (mtp85) REVERT: r 136 CYS cc_start: 0.8727 (m) cc_final: 0.8374 (m) REVERT: r 164 TYR cc_start: 0.8600 (m-80) cc_final: 0.7900 (m-80) REVERT: s 2 ILE cc_start: 0.9209 (mt) cc_final: 0.8921 (mt) REVERT: s 121 GLU cc_start: 0.7619 (pt0) cc_final: 0.7389 (mt-10) REVERT: s 173 ASP cc_start: 0.8260 (m-30) cc_final: 0.7868 (m-30) REVERT: t 173 ASP cc_start: 0.7876 (m-30) cc_final: 0.7458 (m-30) REVERT: t 183 TYR cc_start: 0.8771 (m-80) cc_final: 0.8292 (m-80) REVERT: u 62 PHE cc_start: 0.8445 (m-80) cc_final: 0.6790 (m-80) REVERT: u 102 ARG cc_start: 0.8240 (mtm-85) cc_final: 0.7899 (mtp85) REVERT: u 136 CYS cc_start: 0.8746 (m) cc_final: 0.8404 (m) REVERT: u 164 TYR cc_start: 0.8679 (m-80) cc_final: 0.7928 (m-80) REVERT: u 173 ASP cc_start: 0.8034 (m-30) cc_final: 0.7445 (m-30) REVERT: v 2 ILE cc_start: 0.9243 (mt) cc_final: 0.8953 (mt) REVERT: v 121 GLU cc_start: 0.7641 (pt0) cc_final: 0.7389 (mt-10) REVERT: v 124 ARG cc_start: 0.7487 (mtm110) cc_final: 0.7152 (ptp90) REVERT: v 155 GLU cc_start: 0.8100 (pt0) cc_final: 0.7785 (pm20) REVERT: v 173 ASP cc_start: 0.8147 (m-30) cc_final: 0.7876 (m-30) REVERT: w 173 ASP cc_start: 0.7871 (m-30) cc_final: 0.7484 (m-30) REVERT: w 183 TYR cc_start: 0.8677 (m-80) cc_final: 0.8105 (m-80) REVERT: x 62 PHE cc_start: 0.8475 (m-80) cc_final: 0.6755 (m-80) REVERT: x 102 ARG cc_start: 0.8272 (mtm-85) cc_final: 0.7914 (mtp85) REVERT: x 136 CYS cc_start: 0.8774 (m) cc_final: 0.8428 (m) REVERT: x 164 TYR cc_start: 0.8725 (m-80) cc_final: 0.8034 (m-80) REVERT: A 33 GLN cc_start: 0.8101 (mm110) cc_final: 0.7711 (mm110) REVERT: A 48 GLN cc_start: 0.8861 (tm-30) cc_final: 0.8291 (tm-30) REVERT: A 58 LYS cc_start: 0.8933 (mttt) cc_final: 0.8666 (mtmt) REVERT: A 126 PHE cc_start: 0.7713 (t80) cc_final: 0.7475 (t80) REVERT: A 169 GLU cc_start: 0.8469 (tt0) cc_final: 0.7860 (tp30) REVERT: A 226 PHE cc_start: 0.8565 (t80) cc_final: 0.8260 (t80) REVERT: B 15 ASP cc_start: 0.7843 (m-30) cc_final: 0.7510 (m-30) REVERT: B 32 MET cc_start: 0.7685 (ttp) cc_final: 0.7174 (ttp) REVERT: B 48 GLN cc_start: 0.8622 (tm-30) cc_final: 0.7851 (tm-30) REVERT: B 69 ASN cc_start: 0.8992 (m110) cc_final: 0.8320 (t0) REVERT: B 170 LYS cc_start: 0.8899 (ttmt) cc_final: 0.8644 (tptm) REVERT: B 232 ARG cc_start: 0.7846 (ptm-80) cc_final: 0.7444 (ptm-80) REVERT: C 48 GLN cc_start: 0.8464 (tm-30) cc_final: 0.7866 (tm-30) REVERT: C 58 LYS cc_start: 0.8582 (mttt) cc_final: 0.8149 (mtmt) REVERT: C 76 GLU cc_start: 0.8344 (tt0) cc_final: 0.7799 (tp30) REVERT: C 167 GLU cc_start: 0.8497 (tp30) cc_final: 0.8012 (tp30) REVERT: C 229 ASP cc_start: 0.7515 (t0) cc_final: 0.7175 (t0) REVERT: D 33 GLN cc_start: 0.8088 (mm110) cc_final: 0.7716 (mm110) REVERT: D 39 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7755 (mm-30) REVERT: D 48 GLN cc_start: 0.8846 (tm-30) cc_final: 0.8284 (tm-30) REVERT: D 169 GLU cc_start: 0.8453 (tt0) cc_final: 0.7838 (tp30) REVERT: D 226 PHE cc_start: 0.8559 (t80) cc_final: 0.8271 (t80) REVERT: E 15 ASP cc_start: 0.7782 (m-30) cc_final: 0.7441 (m-30) REVERT: E 32 MET cc_start: 0.7819 (ttp) cc_final: 0.7385 (ttp) REVERT: E 48 GLN cc_start: 0.8648 (tm-30) cc_final: 0.7834 (tm-30) REVERT: E 170 LYS cc_start: 0.8955 (ttmt) cc_final: 0.8649 (tptm) REVERT: E 229 ASP cc_start: 0.8195 (t0) cc_final: 0.7990 (t0) REVERT: E 232 ARG cc_start: 0.7849 (ptm-80) cc_final: 0.7488 (ptm-80) REVERT: F 48 GLN cc_start: 0.8591 (tm-30) cc_final: 0.8105 (tm-30) REVERT: F 58 LYS cc_start: 0.8548 (mttt) cc_final: 0.8186 (mtmt) REVERT: F 76 GLU cc_start: 0.8397 (tt0) cc_final: 0.7843 (tp30) REVERT: F 103 LEU cc_start: 0.8970 (tp) cc_final: 0.8720 (tp) REVERT: F 126 PHE cc_start: 0.7416 (t80) cc_final: 0.6740 (t80) REVERT: F 229 ASP cc_start: 0.7385 (t0) cc_final: 0.7023 (t0) REVERT: F 231 VAL cc_start: 0.9070 (OUTLIER) cc_final: 0.8796 (p) REVERT: G 39 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7736 (mm-30) REVERT: G 48 GLN cc_start: 0.8828 (tm-30) cc_final: 0.8161 (tm-30) REVERT: G 126 PHE cc_start: 0.7667 (t80) cc_final: 0.7437 (t80) REVERT: G 169 GLU cc_start: 0.8451 (tt0) cc_final: 0.7831 (tp30) REVERT: H 15 ASP cc_start: 0.7886 (m-30) cc_final: 0.7567 (m-30) REVERT: H 32 MET cc_start: 0.7983 (ttp) cc_final: 0.7576 (ttp) REVERT: H 48 GLN cc_start: 0.8589 (tm-30) cc_final: 0.7789 (tm-30) REVERT: H 170 LYS cc_start: 0.8889 (ttmt) cc_final: 0.8646 (tptm) REVERT: I 48 GLN cc_start: 0.8377 (tm-30) cc_final: 0.7803 (tm-30) REVERT: I 58 LYS cc_start: 0.8502 (mttt) cc_final: 0.8108 (mtmt) REVERT: I 76 GLU cc_start: 0.8387 (tt0) cc_final: 0.7700 (tp30) REVERT: I 229 ASP cc_start: 0.7455 (t0) cc_final: 0.7096 (t0) REVERT: I 231 VAL cc_start: 0.9047 (OUTLIER) cc_final: 0.8807 (p) REVERT: J 39 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7763 (mm-30) REVERT: J 48 GLN cc_start: 0.8788 (tm-30) cc_final: 0.8219 (tm-30) REVERT: J 126 PHE cc_start: 0.7645 (t80) cc_final: 0.7402 (t80) REVERT: J 169 GLU cc_start: 0.8429 (tt0) cc_final: 0.7899 (tp30) REVERT: J 226 PHE cc_start: 0.8528 (t80) cc_final: 0.8226 (t80) REVERT: K 15 ASP cc_start: 0.7877 (m-30) cc_final: 0.7580 (m-30) REVERT: K 32 MET cc_start: 0.8234 (ttp) cc_final: 0.7733 (ttp) REVERT: K 48 GLN cc_start: 0.8610 (tm-30) cc_final: 0.7822 (tm-30) REVERT: K 69 ASN cc_start: 0.8965 (m110) cc_final: 0.8325 (t0) REVERT: K 167 GLU cc_start: 0.8354 (tp30) cc_final: 0.7756 (tp30) REVERT: K 170 LYS cc_start: 0.9034 (ttmt) cc_final: 0.8768 (tptm) REVERT: L 15 ASP cc_start: 0.7910 (m-30) cc_final: 0.7608 (m-30) REVERT: L 48 GLN cc_start: 0.8513 (tm-30) cc_final: 0.8013 (tm-30) REVERT: L 58 LYS cc_start: 0.8549 (mttt) cc_final: 0.8166 (mtmt) REVERT: L 76 GLU cc_start: 0.8380 (tt0) cc_final: 0.7712 (tp30) REVERT: L 229 ASP cc_start: 0.7469 (t0) cc_final: 0.7112 (t0) REVERT: L 231 VAL cc_start: 0.9051 (OUTLIER) cc_final: 0.8811 (p) outliers start: 220 outliers final: 133 residues processed: 2440 average time/residue: 0.9234 time to fit residues: 3855.8497 Evaluate side-chains 2279 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 2129 time to evaluate : 8.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 255 TYR Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 330 SER Chi-restraints excluded: chain b residue 335 LYS Chi-restraints excluded: chain b residue 374 LEU Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain b residue 475 VAL Chi-restraints excluded: chain b residue 518 LEU Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 136 GLU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 183 VAL Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 279 MET Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 335 LYS Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 475 VAL Chi-restraints excluded: chain e residue 518 LEU Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 136 GLU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 279 MET Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 255 TYR Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 335 LYS Chi-restraints excluded: chain h residue 374 LEU Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 279 MET Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain i residue 500 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 374 LEU Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 475 VAL Chi-restraints excluded: chain k residue 518 LEU Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 136 GLU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 279 MET Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain w residue 72 GLU Chi-restraints excluded: chain A residue 55 VAL Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 231 VAL Chi-restraints excluded: chain F residue 55 VAL Chi-restraints excluded: chain F residue 67 GLN Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 105 SER Chi-restraints excluded: chain I residue 231 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 54 GLN Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 67 GLN Chi-restraints excluded: chain L residue 231 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 605 optimal weight: 0.1980 chunk 338 optimal weight: 2.9990 chunk 906 optimal weight: 0.7980 chunk 742 optimal weight: 3.9990 chunk 300 optimal weight: 2.9990 chunk 1091 optimal weight: 0.6980 chunk 1179 optimal weight: 1.9990 chunk 972 optimal weight: 2.9990 chunk 1082 optimal weight: 0.8980 chunk 372 optimal weight: 0.0170 chunk 875 optimal weight: 4.9990 overall best weight: 0.5218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 8 ASN b 8 ASN b 134 ASN ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 32 ASN c 207 ASN c 341 GLN d 8 ASN d 62 ASN d 81 GLN d 495 GLN e 8 ASN f 8 ASN f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 8 ASN g 495 GLN h 8 ASN ** h 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 531 GLN j 495 GLN k 8 ASN ** k 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 8 ASN l 32 ASN l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 166 GLN ** n 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 36 GLN ** p 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 166 GLN ** r 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 166 GLN ** t 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 36 GLN ** x 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 GLN B 174 GLN C 67 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 54 GLN E 174 GLN F 54 GLN F 67 GLN F 217 GLN H 54 GLN H 174 GLN I 67 GLN ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 54 GLN L 67 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.1835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 99480 Z= 0.170 Angle : 0.522 9.211 134088 Z= 0.274 Chirality : 0.040 0.155 15420 Planarity : 0.003 0.043 17340 Dihedral : 4.879 36.771 13025 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 9.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.53 % Favored : 93.47 % Rotamer: Outliers : 2.52 % Allowed : 15.93 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.08), residues: 12108 helix: 1.39 (0.07), residues: 6204 sheet: -1.02 (0.12), residues: 1656 loop : -1.86 (0.09), residues: 4248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP G 198 HIS 0.007 0.001 HIS C 234 PHE 0.017 0.001 PHE o 108 TYR 0.029 0.001 TYR s 120 ARG 0.013 0.000 ARG C 232 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2542 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 2266 time to evaluate : 9.528 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8568 (mmtp) cc_final: 0.8239 (mmtt) REVERT: a 56 MET cc_start: 0.7833 (tpt) cc_final: 0.7511 (tpp) REVERT: a 106 LYS cc_start: 0.8872 (mtpt) cc_final: 0.8551 (mtpp) REVERT: a 189 ASN cc_start: 0.7532 (t0) cc_final: 0.7288 (t0) REVERT: a 317 ASP cc_start: 0.8467 (p0) cc_final: 0.8243 (p0) REVERT: a 321 GLN cc_start: 0.8505 (tp-100) cc_final: 0.8206 (tt0) REVERT: a 334 GLN cc_start: 0.8512 (mm-40) cc_final: 0.8279 (mm-40) REVERT: a 341 GLN cc_start: 0.8225 (mt0) cc_final: 0.7955 (mp10) REVERT: a 483 ASP cc_start: 0.6929 (t0) cc_final: 0.6620 (t0) REVERT: a 502 GLN cc_start: 0.8079 (pp30) cc_final: 0.7796 (pp30) REVERT: a 512 ASN cc_start: 0.8531 (m110) cc_final: 0.8233 (m110) REVERT: b 16 LYS cc_start: 0.8585 (mmtp) cc_final: 0.8286 (mmtt) REVERT: b 38 GLN cc_start: 0.8678 (tp-100) cc_final: 0.8264 (tp40) REVERT: b 63 LYS cc_start: 0.8475 (ttmt) cc_final: 0.7985 (mtpp) REVERT: b 70 GLU cc_start: 0.7637 (OUTLIER) cc_final: 0.7301 (pt0) REVERT: b 106 LYS cc_start: 0.8916 (mtpt) cc_final: 0.8568 (mtpp) REVERT: b 176 LEU cc_start: 0.9200 (mm) cc_final: 0.8650 (mm) REVERT: b 184 ILE cc_start: 0.8252 (mm) cc_final: 0.7874 (tp) REVERT: b 186 ASN cc_start: 0.8924 (t0) cc_final: 0.8713 (t0) REVERT: b 189 ASN cc_start: 0.7649 (t0) cc_final: 0.7376 (t0) REVERT: b 227 TYR cc_start: 0.8953 (m-10) cc_final: 0.7936 (m-10) REVERT: b 293 ASP cc_start: 0.7318 (OUTLIER) cc_final: 0.6900 (m-30) REVERT: b 429 ASN cc_start: 0.7435 (m-40) cc_final: 0.7067 (m-40) REVERT: b 484 SER cc_start: 0.8790 (t) cc_final: 0.8400 (t) REVERT: b 502 GLN cc_start: 0.8431 (pp30) cc_final: 0.8163 (pp30) REVERT: b 522 LYS cc_start: 0.9071 (tmtt) cc_final: 0.8701 (tmtt) REVERT: c 16 LYS cc_start: 0.8658 (mmtp) cc_final: 0.8304 (mmtt) REVERT: c 25 LEU cc_start: 0.8910 (mt) cc_final: 0.8675 (mt) REVERT: c 39 ASP cc_start: 0.8467 (p0) cc_final: 0.8256 (p0) REVERT: c 112 ASP cc_start: 0.8113 (m-30) cc_final: 0.7540 (m-30) REVERT: c 176 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8703 (mm) REVERT: c 288 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7426 (mt-10) REVERT: c 301 MET cc_start: 0.9054 (mmm) cc_final: 0.8799 (mmm) REVERT: c 512 ASN cc_start: 0.8031 (m110) cc_final: 0.7820 (m110) REVERT: c 552 LYS cc_start: 0.8387 (tptt) cc_final: 0.8168 (tppt) REVERT: d 16 LYS cc_start: 0.8576 (mmtp) cc_final: 0.8253 (mmtt) REVERT: d 56 MET cc_start: 0.8155 (tpt) cc_final: 0.7868 (tpp) REVERT: d 106 LYS cc_start: 0.8882 (mtpt) cc_final: 0.8560 (mtpp) REVERT: d 189 ASN cc_start: 0.7331 (t0) cc_final: 0.7092 (t0) REVERT: d 317 ASP cc_start: 0.8511 (p0) cc_final: 0.8276 (p0) REVERT: d 321 GLN cc_start: 0.8492 (tp-100) cc_final: 0.8199 (tt0) REVERT: d 334 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8269 (mm-40) REVERT: d 341 GLN cc_start: 0.8224 (mt0) cc_final: 0.7953 (mp10) REVERT: d 483 ASP cc_start: 0.7015 (t0) cc_final: 0.6696 (t0) REVERT: d 512 ASN cc_start: 0.8528 (m110) cc_final: 0.8225 (m110) REVERT: d 543 LEU cc_start: 0.8709 (tp) cc_final: 0.8494 (tp) REVERT: e 16 LYS cc_start: 0.8577 (mmtp) cc_final: 0.8289 (mmtt) REVERT: e 38 GLN cc_start: 0.8647 (tp-100) cc_final: 0.8240 (tp40) REVERT: e 63 LYS cc_start: 0.8474 (ttmt) cc_final: 0.7959 (mtpp) REVERT: e 70 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7410 (pt0) REVERT: e 106 LYS cc_start: 0.8934 (mtpt) cc_final: 0.8567 (mtpp) REVERT: e 108 MET cc_start: 0.8377 (mmt) cc_final: 0.7389 (mmt) REVERT: e 167 MET cc_start: 0.9133 (mtm) cc_final: 0.8669 (ptp) REVERT: e 176 LEU cc_start: 0.9194 (mm) cc_final: 0.8639 (mm) REVERT: e 184 ILE cc_start: 0.8258 (mm) cc_final: 0.7860 (tp) REVERT: e 186 ASN cc_start: 0.8938 (t0) cc_final: 0.8723 (t0) REVERT: e 189 ASN cc_start: 0.7640 (t0) cc_final: 0.7366 (t0) REVERT: e 227 TYR cc_start: 0.8960 (m-10) cc_final: 0.7925 (m-10) REVERT: e 289 ASP cc_start: 0.8864 (p0) cc_final: 0.8662 (p0) REVERT: e 293 ASP cc_start: 0.7286 (OUTLIER) cc_final: 0.6863 (m-30) REVERT: e 475 VAL cc_start: 0.9115 (OUTLIER) cc_final: 0.8907 (t) REVERT: e 484 SER cc_start: 0.8788 (t) cc_final: 0.8398 (t) REVERT: e 502 GLN cc_start: 0.8443 (pp30) cc_final: 0.8178 (pp30) REVERT: e 544 SER cc_start: 0.8408 (t) cc_final: 0.8101 (t) REVERT: f 16 LYS cc_start: 0.8666 (mmtp) cc_final: 0.8303 (mmtt) REVERT: f 25 LEU cc_start: 0.8788 (mt) cc_final: 0.8511 (mt) REVERT: f 39 ASP cc_start: 0.8484 (p0) cc_final: 0.8273 (p0) REVERT: f 112 ASP cc_start: 0.7971 (m-30) cc_final: 0.7421 (m-30) REVERT: f 176 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8708 (mm) REVERT: f 250 GLU cc_start: 0.7856 (pm20) cc_final: 0.7568 (pm20) REVERT: f 285 MET cc_start: 0.8815 (OUTLIER) cc_final: 0.8169 (mtp) REVERT: f 288 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7375 (mt-10) REVERT: f 301 MET cc_start: 0.9050 (mmm) cc_final: 0.8781 (mmm) REVERT: f 512 ASN cc_start: 0.8118 (m110) cc_final: 0.7902 (m110) REVERT: f 543 LEU cc_start: 0.8981 (tp) cc_final: 0.8473 (mt) REVERT: f 552 LYS cc_start: 0.8362 (tptt) cc_final: 0.8132 (tppt) REVERT: g 16 LYS cc_start: 0.8558 (mmtp) cc_final: 0.8218 (mmtt) REVERT: g 106 LYS cc_start: 0.8862 (mtpt) cc_final: 0.8542 (mtpp) REVERT: g 189 ASN cc_start: 0.7611 (t0) cc_final: 0.7359 (t0) REVERT: g 321 GLN cc_start: 0.8511 (tp-100) cc_final: 0.8232 (tt0) REVERT: g 334 GLN cc_start: 0.8703 (mm-40) cc_final: 0.8418 (mm-40) REVERT: g 341 GLN cc_start: 0.8200 (mt0) cc_final: 0.7890 (mp10) REVERT: g 441 LYS cc_start: 0.8859 (mtpt) cc_final: 0.8618 (mtpp) REVERT: g 483 ASP cc_start: 0.6966 (t0) cc_final: 0.6642 (t0) REVERT: g 502 GLN cc_start: 0.8074 (pp30) cc_final: 0.7790 (pp30) REVERT: g 512 ASN cc_start: 0.8533 (m110) cc_final: 0.8230 (m110) REVERT: g 535 HIS cc_start: 0.8568 (t-90) cc_final: 0.8098 (t70) REVERT: g 543 LEU cc_start: 0.8601 (tp) cc_final: 0.8273 (tp) REVERT: h 16 LYS cc_start: 0.8563 (mmtp) cc_final: 0.8263 (mmtt) REVERT: h 38 GLN cc_start: 0.8678 (tp-100) cc_final: 0.8251 (tp40) REVERT: h 63 LYS cc_start: 0.8491 (ttmt) cc_final: 0.7991 (mtpp) REVERT: h 70 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7193 (pt0) REVERT: h 106 LYS cc_start: 0.8911 (mtpt) cc_final: 0.8592 (mtpp) REVERT: h 108 MET cc_start: 0.8409 (mmt) cc_final: 0.7400 (mmt) REVERT: h 167 MET cc_start: 0.9136 (mtm) cc_final: 0.8917 (ptp) REVERT: h 176 LEU cc_start: 0.9196 (mm) cc_final: 0.8643 (mm) REVERT: h 184 ILE cc_start: 0.8241 (mm) cc_final: 0.7856 (tp) REVERT: h 186 ASN cc_start: 0.8935 (t0) cc_final: 0.8721 (t0) REVERT: h 189 ASN cc_start: 0.7585 (t0) cc_final: 0.7358 (t0) REVERT: h 227 TYR cc_start: 0.8937 (m-10) cc_final: 0.7930 (m-10) REVERT: h 275 MET cc_start: 0.8840 (mtm) cc_final: 0.8548 (mtp) REVERT: h 293 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.6908 (m-30) REVERT: h 387 MET cc_start: 0.9067 (ttp) cc_final: 0.8742 (ttp) REVERT: h 450 ASP cc_start: 0.8410 (m-30) cc_final: 0.8087 (m-30) REVERT: h 502 GLN cc_start: 0.8438 (pp30) cc_final: 0.8174 (pp30) REVERT: h 522 LYS cc_start: 0.8999 (tmtt) cc_final: 0.8610 (tmtt) REVERT: h 543 LEU cc_start: 0.8751 (tp) cc_final: 0.7901 (mt) REVERT: h 544 SER cc_start: 0.8440 (t) cc_final: 0.8015 (t) REVERT: i 16 LYS cc_start: 0.8669 (mmtp) cc_final: 0.8309 (mmtt) REVERT: i 25 LEU cc_start: 0.8759 (mt) cc_final: 0.8514 (mt) REVERT: i 112 ASP cc_start: 0.8054 (m-30) cc_final: 0.7486 (m-30) REVERT: i 176 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8698 (mm) REVERT: i 288 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7374 (mt-10) REVERT: i 543 LEU cc_start: 0.9004 (tp) cc_final: 0.8467 (mt) REVERT: i 552 LYS cc_start: 0.8388 (tptt) cc_final: 0.8168 (tppt) REVERT: j 16 LYS cc_start: 0.8572 (mmtp) cc_final: 0.8228 (mmtt) REVERT: j 106 LYS cc_start: 0.8862 (mtpt) cc_final: 0.8555 (mtpp) REVERT: j 189 ASN cc_start: 0.7568 (t0) cc_final: 0.7319 (t0) REVERT: j 317 ASP cc_start: 0.8447 (p0) cc_final: 0.8210 (p0) REVERT: j 321 GLN cc_start: 0.8501 (tp-100) cc_final: 0.8196 (tt0) REVERT: j 334 GLN cc_start: 0.8512 (mm-40) cc_final: 0.8253 (mm-40) REVERT: j 341 GLN cc_start: 0.8223 (mt0) cc_final: 0.7944 (mp10) REVERT: j 483 ASP cc_start: 0.7005 (t0) cc_final: 0.6691 (t0) REVERT: j 502 GLN cc_start: 0.8091 (pp30) cc_final: 0.7809 (pp30) REVERT: j 512 ASN cc_start: 0.8522 (m110) cc_final: 0.8234 (m110) REVERT: j 535 HIS cc_start: 0.8517 (t-90) cc_final: 0.8027 (t70) REVERT: k 16 LYS cc_start: 0.8567 (mmtp) cc_final: 0.8246 (mmtt) REVERT: k 26 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: k 38 GLN cc_start: 0.8674 (tp-100) cc_final: 0.8262 (tp40) REVERT: k 63 LYS cc_start: 0.8454 (ttmt) cc_final: 0.7963 (mtpp) REVERT: k 70 GLU cc_start: 0.7635 (pt0) cc_final: 0.7304 (pt0) REVERT: k 106 LYS cc_start: 0.8922 (mtpt) cc_final: 0.8569 (mtpp) REVERT: k 108 MET cc_start: 0.7786 (mmp) cc_final: 0.7500 (mmt) REVERT: k 176 LEU cc_start: 0.9191 (mm) cc_final: 0.8649 (mm) REVERT: k 184 ILE cc_start: 0.8148 (mm) cc_final: 0.7779 (tp) REVERT: k 186 ASN cc_start: 0.8953 (t0) cc_final: 0.8733 (t0) REVERT: k 227 TYR cc_start: 0.8956 (m-10) cc_final: 0.7925 (m-10) REVERT: k 293 ASP cc_start: 0.7370 (OUTLIER) cc_final: 0.6961 (m-30) REVERT: k 429 ASN cc_start: 0.7453 (m-40) cc_final: 0.7048 (m-40) REVERT: k 482 MET cc_start: 0.8956 (ttp) cc_final: 0.8755 (ttp) REVERT: k 502 GLN cc_start: 0.8431 (pp30) cc_final: 0.8162 (pp30) REVERT: k 522 LYS cc_start: 0.9070 (tmtt) cc_final: 0.8694 (tmtt) REVERT: l 16 LYS cc_start: 0.8661 (mmtp) cc_final: 0.8286 (mmtt) REVERT: l 25 LEU cc_start: 0.8742 (mt) cc_final: 0.8480 (mt) REVERT: l 39 ASP cc_start: 0.8484 (p0) cc_final: 0.8276 (p0) REVERT: l 112 ASP cc_start: 0.8072 (m-30) cc_final: 0.7433 (m-30) REVERT: l 288 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7417 (mt-10) REVERT: l 301 MET cc_start: 0.9044 (mmm) cc_final: 0.8775 (mmm) REVERT: l 512 ASN cc_start: 0.8079 (m110) cc_final: 0.7877 (m110) REVERT: l 543 LEU cc_start: 0.8959 (tp) cc_final: 0.8403 (mt) REVERT: l 549 GLU cc_start: 0.8476 (tp30) cc_final: 0.8275 (tp30) REVERT: l 552 LYS cc_start: 0.8409 (tptt) cc_final: 0.8175 (tppt) REVERT: m 121 GLU cc_start: 0.7661 (pt0) cc_final: 0.7354 (mt-10) REVERT: m 173 ASP cc_start: 0.8242 (m-30) cc_final: 0.7883 (m-30) REVERT: m 182 MET cc_start: 0.9126 (mmm) cc_final: 0.8817 (tpp) REVERT: n 94 LEU cc_start: 0.8150 (tp) cc_final: 0.7936 (tp) REVERT: n 108 PHE cc_start: 0.8471 (t80) cc_final: 0.8256 (t80) REVERT: n 173 ASP cc_start: 0.7862 (m-30) cc_final: 0.7440 (m-30) REVERT: n 183 TYR cc_start: 0.8844 (m-80) cc_final: 0.8299 (m-80) REVERT: o 102 ARG cc_start: 0.8098 (mtm-85) cc_final: 0.7888 (mtp85) REVERT: o 136 CYS cc_start: 0.8819 (m) cc_final: 0.8479 (m) REVERT: o 164 TYR cc_start: 0.8716 (m-80) cc_final: 0.7838 (m-80) REVERT: p 121 GLU cc_start: 0.7578 (pt0) cc_final: 0.7311 (mt-10) REVERT: p 173 ASP cc_start: 0.8149 (m-30) cc_final: 0.7855 (m-30) REVERT: p 182 MET cc_start: 0.9127 (mmm) cc_final: 0.8812 (tpp) REVERT: q 94 LEU cc_start: 0.8081 (tp) cc_final: 0.7867 (tp) REVERT: q 173 ASP cc_start: 0.7863 (m-30) cc_final: 0.7421 (m-30) REVERT: q 183 TYR cc_start: 0.8795 (m-80) cc_final: 0.8215 (m-80) REVERT: r 62 PHE cc_start: 0.8370 (m-80) cc_final: 0.7344 (m-80) REVERT: r 102 ARG cc_start: 0.8215 (mtm-85) cc_final: 0.7942 (mtp85) REVERT: r 136 CYS cc_start: 0.8793 (m) cc_final: 0.8409 (m) REVERT: r 164 TYR cc_start: 0.8686 (m-80) cc_final: 0.7871 (m-80) REVERT: r 173 ASP cc_start: 0.8007 (m-30) cc_final: 0.7424 (m-30) REVERT: s 121 GLU cc_start: 0.7619 (pt0) cc_final: 0.7324 (mt-10) REVERT: s 173 ASP cc_start: 0.8179 (m-30) cc_final: 0.7804 (m-30) REVERT: s 182 MET cc_start: 0.9126 (mmm) cc_final: 0.8815 (tpp) REVERT: t 173 ASP cc_start: 0.7842 (m-30) cc_final: 0.7437 (m-30) REVERT: t 183 TYR cc_start: 0.8770 (m-80) cc_final: 0.8184 (m-80) REVERT: u 62 PHE cc_start: 0.8354 (m-80) cc_final: 0.7408 (m-80) REVERT: u 102 ARG cc_start: 0.8167 (mtm-85) cc_final: 0.7909 (mtp85) REVERT: u 136 CYS cc_start: 0.8803 (m) cc_final: 0.8443 (m) REVERT: u 164 TYR cc_start: 0.8694 (m-80) cc_final: 0.7897 (m-80) REVERT: u 173 ASP cc_start: 0.8016 (m-30) cc_final: 0.7479 (m-30) REVERT: v 121 GLU cc_start: 0.7575 (pt0) cc_final: 0.7301 (mt-10) REVERT: v 173 ASP cc_start: 0.8165 (m-30) cc_final: 0.7838 (m-30) REVERT: w 78 LYS cc_start: 0.8362 (mmmt) cc_final: 0.7972 (mmtt) REVERT: w 94 LEU cc_start: 0.8117 (tp) cc_final: 0.7914 (tp) REVERT: w 173 ASP cc_start: 0.7898 (m-30) cc_final: 0.7478 (m-30) REVERT: w 183 TYR cc_start: 0.8818 (m-80) cc_final: 0.8286 (m-80) REVERT: x 62 PHE cc_start: 0.8364 (m-80) cc_final: 0.7256 (m-80) REVERT: x 102 ARG cc_start: 0.8204 (mtm-85) cc_final: 0.7923 (mtp85) REVERT: x 136 CYS cc_start: 0.8802 (m) cc_final: 0.8455 (m) REVERT: x 164 TYR cc_start: 0.8705 (m-80) cc_final: 0.7917 (m-80) REVERT: A 48 GLN cc_start: 0.8803 (tm-30) cc_final: 0.8244 (tm-30) REVERT: A 58 LYS cc_start: 0.8890 (mttt) cc_final: 0.8629 (mtmt) REVERT: A 59 MET cc_start: 0.8308 (ttt) cc_final: 0.8018 (ttt) REVERT: A 126 PHE cc_start: 0.7658 (t80) cc_final: 0.7371 (t80) REVERT: A 169 GLU cc_start: 0.8425 (tt0) cc_final: 0.7940 (tp30) REVERT: B 15 ASP cc_start: 0.7871 (m-30) cc_final: 0.7556 (m-30) REVERT: B 32 MET cc_start: 0.7660 (ttp) cc_final: 0.7130 (ttp) REVERT: B 48 GLN cc_start: 0.8703 (tm-30) cc_final: 0.7843 (tm-30) REVERT: B 69 ASN cc_start: 0.8993 (m110) cc_final: 0.8344 (t0) REVERT: B 167 GLU cc_start: 0.8246 (tp30) cc_final: 0.7790 (tp30) REVERT: B 170 LYS cc_start: 0.9093 (ttmt) cc_final: 0.8731 (tptm) REVERT: B 232 ARG cc_start: 0.7858 (ptm-80) cc_final: 0.7436 (ptm-80) REVERT: C 2 ASP cc_start: 0.8041 (t0) cc_final: 0.7796 (t0) REVERT: C 48 GLN cc_start: 0.8578 (tm-30) cc_final: 0.8015 (tm-30) REVERT: C 58 LYS cc_start: 0.8639 (mttt) cc_final: 0.8082 (mtmt) REVERT: C 76 GLU cc_start: 0.8333 (tt0) cc_final: 0.7782 (tp30) REVERT: C 126 PHE cc_start: 0.7196 (t80) cc_final: 0.6526 (t80) REVERT: D 39 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7746 (mm-30) REVERT: D 48 GLN cc_start: 0.8859 (tm-30) cc_final: 0.8307 (tm-30) REVERT: D 59 MET cc_start: 0.8309 (ttt) cc_final: 0.8025 (ttt) REVERT: D 169 GLU cc_start: 0.8421 (tt0) cc_final: 0.7930 (tp30) REVERT: D 226 PHE cc_start: 0.8542 (t80) cc_final: 0.8296 (t80) REVERT: E 15 ASP cc_start: 0.7819 (m-30) cc_final: 0.7491 (m-30) REVERT: E 32 MET cc_start: 0.7816 (ttp) cc_final: 0.7369 (ttp) REVERT: E 48 GLN cc_start: 0.8648 (tm-30) cc_final: 0.7856 (tm-30) REVERT: E 170 LYS cc_start: 0.9047 (ttmt) cc_final: 0.8690 (tptm) REVERT: E 232 ARG cc_start: 0.7873 (ptm-80) cc_final: 0.7495 (ptm-80) REVERT: F 2 ASP cc_start: 0.8060 (t0) cc_final: 0.7799 (t0) REVERT: F 48 GLN cc_start: 0.8536 (tm-30) cc_final: 0.8046 (tm-30) REVERT: F 58 LYS cc_start: 0.8625 (mttt) cc_final: 0.8153 (mtmt) REVERT: F 76 GLU cc_start: 0.8406 (tt0) cc_final: 0.7832 (tp30) REVERT: F 103 LEU cc_start: 0.8956 (tp) cc_final: 0.8718 (tp) REVERT: F 126 PHE cc_start: 0.7354 (t80) cc_final: 0.6652 (t80) REVERT: F 231 VAL cc_start: 0.9073 (OUTLIER) cc_final: 0.8789 (p) REVERT: G 39 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7740 (mm-30) REVERT: G 48 GLN cc_start: 0.8817 (tm-30) cc_final: 0.8266 (tm-30) REVERT: G 126 PHE cc_start: 0.7619 (t80) cc_final: 0.7363 (t80) REVERT: G 169 GLU cc_start: 0.8420 (tt0) cc_final: 0.7926 (tp30) REVERT: H 15 ASP cc_start: 0.7867 (m-30) cc_final: 0.7552 (m-30) REVERT: H 32 MET cc_start: 0.7680 (ttp) cc_final: 0.7248 (ttp) REVERT: H 48 GLN cc_start: 0.8593 (tm-30) cc_final: 0.7815 (tm-30) REVERT: H 167 GLU cc_start: 0.8351 (tp30) cc_final: 0.7955 (tp30) REVERT: H 170 LYS cc_start: 0.8997 (ttmt) cc_final: 0.8688 (tptm) REVERT: I 2 ASP cc_start: 0.8066 (t0) cc_final: 0.7804 (t0) REVERT: I 48 GLN cc_start: 0.8512 (tm-30) cc_final: 0.8024 (tm-30) REVERT: I 58 LYS cc_start: 0.8550 (mttt) cc_final: 0.8191 (mtmt) REVERT: I 76 GLU cc_start: 0.8411 (tt0) cc_final: 0.7794 (tp30) REVERT: I 126 PHE cc_start: 0.7251 (t80) cc_final: 0.6599 (t80) REVERT: I 231 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8795 (p) REVERT: J 39 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7749 (mm-30) REVERT: J 48 GLN cc_start: 0.8811 (tm-30) cc_final: 0.8249 (tm-30) REVERT: J 59 MET cc_start: 0.8306 (ttt) cc_final: 0.8007 (ttt) REVERT: J 66 MET cc_start: 0.8698 (mtm) cc_final: 0.8418 (mtm) REVERT: J 126 PHE cc_start: 0.7619 (t80) cc_final: 0.7321 (t80) REVERT: J 169 GLU cc_start: 0.8414 (tt0) cc_final: 0.7929 (tp30) REVERT: J 226 PHE cc_start: 0.8510 (t80) cc_final: 0.8255 (t80) REVERT: K 15 ASP cc_start: 0.7910 (m-30) cc_final: 0.7606 (m-30) REVERT: K 32 MET cc_start: 0.7867 (ttp) cc_final: 0.7378 (ttp) REVERT: K 48 GLN cc_start: 0.8680 (tm-30) cc_final: 0.7802 (tm-30) REVERT: K 69 ASN cc_start: 0.8964 (m110) cc_final: 0.8355 (t0) REVERT: K 167 GLU cc_start: 0.8305 (tp30) cc_final: 0.7793 (tp30) REVERT: K 170 LYS cc_start: 0.9113 (ttmt) cc_final: 0.8796 (tptm) REVERT: L 2 ASP cc_start: 0.8020 (t0) cc_final: 0.7770 (t0) REVERT: L 15 ASP cc_start: 0.7967 (m-30) cc_final: 0.7654 (m-30) REVERT: L 48 GLN cc_start: 0.8524 (tm-30) cc_final: 0.8023 (tm-30) REVERT: L 58 LYS cc_start: 0.8651 (mttt) cc_final: 0.8297 (mtmt) REVERT: L 76 GLU cc_start: 0.8370 (tt0) cc_final: 0.7912 (tp30) REVERT: L 126 PHE cc_start: 0.7233 (t80) cc_final: 0.6569 (t80) REVERT: L 231 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8801 (p) outliers start: 276 outliers final: 165 residues processed: 2414 average time/residue: 0.8923 time to fit residues: 3689.7733 Evaluate side-chains 2302 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 2121 time to evaluate : 8.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 255 TYR Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain a residue 523 LEU Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 335 LYS Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 518 LEU Chi-restraints excluded: chain b residue 544 SER Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain d residue 523 LEU Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 475 VAL Chi-restraints excluded: chain e residue 518 LEU Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 285 MET Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 528 MET Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 255 TYR Chi-restraints excluded: chain g residue 323 MET Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain g residue 528 MET Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 335 LYS Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain i residue 489 ASP Chi-restraints excluded: chain i residue 500 LEU Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain j residue 523 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 335 LYS Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 518 LEU Chi-restraints excluded: chain k residue 544 SER Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 120 TYR Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain w residue 72 GLU Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain A residue 55 VAL Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain E residue 54 GLN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 231 VAL Chi-restraints excluded: chain F residue 54 GLN Chi-restraints excluded: chain F residue 55 VAL Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 67 GLN Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain H residue 54 GLN Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 231 VAL Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain K residue 54 GLN Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 67 GLN Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 231 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1078 optimal weight: 1.9990 chunk 820 optimal weight: 2.9990 chunk 566 optimal weight: 1.9990 chunk 120 optimal weight: 0.7980 chunk 521 optimal weight: 2.9990 chunk 733 optimal weight: 0.8980 chunk 1095 optimal weight: 0.9990 chunk 1159 optimal weight: 10.0000 chunk 572 optimal weight: 0.8980 chunk 1038 optimal weight: 6.9990 chunk 312 optimal weight: 0.0070 overall best weight: 0.7200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 81 GLN b 81 GLN ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 531 GLN c 207 ASN c 341 GLN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 495 GLN e 81 GLN e 531 GLN e 535 HIS f 207 ASN f 326 GLN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 531 GLN g 81 GLN g 495 GLN h 81 GLN i 186 ASN i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN j 81 GLN j 495 GLN k 81 GLN k 531 GLN l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 531 GLN n 22 ASN o 22 ASN p 22 ASN r 22 ASN t 22 ASN ** v 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 22 ASN A 54 GLN B 54 GLN B 98 ASN C 67 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 GLN ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 GLN H 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 54 GLN L 67 GLN L 98 ASN ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.2039 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 99480 Z= 0.195 Angle : 0.521 9.304 134088 Z= 0.273 Chirality : 0.040 0.179 15420 Planarity : 0.003 0.051 17340 Dihedral : 4.665 31.394 13013 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.58 % Favored : 93.42 % Rotamer: Outliers : 2.70 % Allowed : 17.12 % Favored : 80.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.08), residues: 12108 helix: 1.73 (0.07), residues: 6252 sheet: -0.87 (0.12), residues: 1656 loop : -1.81 (0.09), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP G 198 HIS 0.004 0.001 HIS H 234 PHE 0.023 0.001 PHE w 108 TYR 0.035 0.001 TYR s 120 ARG 0.012 0.000 ARG r 53 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2500 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 2204 time to evaluate : 8.698 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 56 MET cc_start: 0.7966 (tpt) cc_final: 0.7686 (tpp) REVERT: a 106 LYS cc_start: 0.8856 (mtpt) cc_final: 0.8551 (mtpp) REVERT: a 189 ASN cc_start: 0.7438 (t0) cc_final: 0.7209 (t0) REVERT: a 317 ASP cc_start: 0.8491 (p0) cc_final: 0.8264 (p0) REVERT: a 321 GLN cc_start: 0.8491 (tp-100) cc_final: 0.8215 (tt0) REVERT: a 341 GLN cc_start: 0.8224 (mt0) cc_final: 0.7853 (mp10) REVERT: a 483 ASP cc_start: 0.6915 (t0) cc_final: 0.6597 (t0) REVERT: a 502 GLN cc_start: 0.8077 (pp30) cc_final: 0.7794 (pp30) REVERT: a 512 ASN cc_start: 0.8564 (m110) cc_final: 0.8217 (m110) REVERT: a 535 HIS cc_start: 0.8527 (t-90) cc_final: 0.8047 (t70) REVERT: b 16 LYS cc_start: 0.8586 (mmtp) cc_final: 0.8324 (mmtt) REVERT: b 26 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7316 (mp0) REVERT: b 63 LYS cc_start: 0.8527 (ttmt) cc_final: 0.8022 (mtpp) REVERT: b 70 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7360 (pt0) REVERT: b 106 LYS cc_start: 0.8914 (mtpt) cc_final: 0.8560 (mtpp) REVERT: b 176 LEU cc_start: 0.9228 (mm) cc_final: 0.8573 (mm) REVERT: b 184 ILE cc_start: 0.8287 (mm) cc_final: 0.7876 (tp) REVERT: b 186 ASN cc_start: 0.8934 (t0) cc_final: 0.8715 (t0) REVERT: b 189 ASN cc_start: 0.7698 (t0) cc_final: 0.7452 (t0) REVERT: b 227 TYR cc_start: 0.8967 (m-10) cc_final: 0.7962 (m-10) REVERT: b 293 ASP cc_start: 0.7372 (OUTLIER) cc_final: 0.6970 (m-30) REVERT: b 429 ASN cc_start: 0.7438 (m-40) cc_final: 0.7044 (m-40) REVERT: b 483 ASP cc_start: 0.7308 (t0) cc_final: 0.7083 (t0) REVERT: b 484 SER cc_start: 0.8615 (t) cc_final: 0.8033 (p) REVERT: b 502 GLN cc_start: 0.8440 (pp30) cc_final: 0.8144 (pp30) REVERT: b 522 LYS cc_start: 0.9094 (tmtt) cc_final: 0.8779 (tmtt) REVERT: c 16 LYS cc_start: 0.8637 (mmtp) cc_final: 0.8238 (mmtt) REVERT: c 39 ASP cc_start: 0.8469 (p0) cc_final: 0.8267 (p0) REVERT: c 56 MET cc_start: 0.8330 (tpt) cc_final: 0.7921 (tmm) REVERT: c 112 ASP cc_start: 0.8004 (m-30) cc_final: 0.7425 (m-30) REVERT: c 176 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8646 (mm) REVERT: c 288 GLU cc_start: 0.7777 (mt-10) cc_final: 0.7422 (mt-10) REVERT: c 301 MET cc_start: 0.9021 (mmm) cc_final: 0.8802 (mmm) REVERT: c 512 ASN cc_start: 0.8056 (m110) cc_final: 0.7846 (m110) REVERT: d 106 LYS cc_start: 0.8863 (mtpt) cc_final: 0.8577 (mtpp) REVERT: d 189 ASN cc_start: 0.7499 (t0) cc_final: 0.7245 (t0) REVERT: d 275 MET cc_start: 0.8683 (mtp) cc_final: 0.8458 (mtm) REVERT: d 317 ASP cc_start: 0.8519 (p0) cc_final: 0.8299 (p0) REVERT: d 321 GLN cc_start: 0.8504 (tp-100) cc_final: 0.8213 (tt0) REVERT: d 334 GLN cc_start: 0.8514 (mm-40) cc_final: 0.8235 (mm-40) REVERT: d 341 GLN cc_start: 0.8217 (mt0) cc_final: 0.7956 (mp10) REVERT: d 450 ASP cc_start: 0.8415 (m-30) cc_final: 0.8152 (m-30) REVERT: d 483 ASP cc_start: 0.7019 (t0) cc_final: 0.6694 (t0) REVERT: d 512 ASN cc_start: 0.8564 (m110) cc_final: 0.8219 (m110) REVERT: d 535 HIS cc_start: 0.8462 (t-90) cc_final: 0.8015 (t70) REVERT: d 543 LEU cc_start: 0.8712 (tp) cc_final: 0.8477 (tp) REVERT: e 16 LYS cc_start: 0.8580 (mmtp) cc_final: 0.8313 (mmtt) REVERT: e 26 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: e 63 LYS cc_start: 0.8530 (ttmt) cc_final: 0.8035 (mtpp) REVERT: e 70 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7361 (pt0) REVERT: e 106 LYS cc_start: 0.8913 (mtpt) cc_final: 0.8560 (mtpp) REVERT: e 108 MET cc_start: 0.8366 (mmt) cc_final: 0.7585 (mmt) REVERT: e 167 MET cc_start: 0.9210 (mtm) cc_final: 0.8722 (ptp) REVERT: e 176 LEU cc_start: 0.9218 (mm) cc_final: 0.8573 (mm) REVERT: e 184 ILE cc_start: 0.8285 (mm) cc_final: 0.7872 (tp) REVERT: e 186 ASN cc_start: 0.8943 (t0) cc_final: 0.8739 (t0) REVERT: e 189 ASN cc_start: 0.7690 (t0) cc_final: 0.7450 (t0) REVERT: e 227 TYR cc_start: 0.8962 (m-10) cc_final: 0.7956 (m-10) REVERT: e 289 ASP cc_start: 0.8851 (p0) cc_final: 0.8635 (p0) REVERT: e 293 ASP cc_start: 0.7246 (OUTLIER) cc_final: 0.6846 (m-30) REVERT: e 374 LEU cc_start: 0.8225 (pp) cc_final: 0.8021 (pp) REVERT: e 429 ASN cc_start: 0.7394 (m-40) cc_final: 0.7091 (m-40) REVERT: e 483 ASP cc_start: 0.7317 (t0) cc_final: 0.7088 (t0) REVERT: e 484 SER cc_start: 0.8630 (t) cc_final: 0.8048 (p) REVERT: e 502 GLN cc_start: 0.8449 (pp30) cc_final: 0.8166 (pp30) REVERT: e 522 LYS cc_start: 0.9054 (tmtt) cc_final: 0.8766 (tmtt) REVERT: e 544 SER cc_start: 0.8397 (t) cc_final: 0.8014 (t) REVERT: f 16 LYS cc_start: 0.8637 (mmtp) cc_final: 0.8227 (mmtt) REVERT: f 25 LEU cc_start: 0.8823 (mt) cc_final: 0.8564 (mt) REVERT: f 39 ASP cc_start: 0.8473 (p0) cc_final: 0.8199 (p0) REVERT: f 112 ASP cc_start: 0.7943 (m-30) cc_final: 0.7384 (m-30) REVERT: f 176 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8704 (mm) REVERT: f 288 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7359 (mt-10) REVERT: f 301 MET cc_start: 0.9022 (mmm) cc_final: 0.8774 (mmm) REVERT: f 512 ASN cc_start: 0.8149 (m110) cc_final: 0.7941 (m110) REVERT: f 526 GLU cc_start: 0.8341 (tp30) cc_final: 0.8120 (tp30) REVERT: g 106 LYS cc_start: 0.8911 (mtpt) cc_final: 0.8683 (mtpp) REVERT: g 189 ASN cc_start: 0.7545 (t0) cc_final: 0.7292 (t0) REVERT: g 321 GLN cc_start: 0.8513 (tp-100) cc_final: 0.8248 (tt0) REVERT: g 334 GLN cc_start: 0.8669 (mm-40) cc_final: 0.8445 (mm-40) REVERT: g 341 GLN cc_start: 0.8187 (mt0) cc_final: 0.7842 (mp10) REVERT: g 441 LYS cc_start: 0.8893 (mtpt) cc_final: 0.8510 (mtpp) REVERT: g 450 ASP cc_start: 0.8400 (m-30) cc_final: 0.8122 (m-30) REVERT: g 483 ASP cc_start: 0.6978 (t0) cc_final: 0.6652 (t0) REVERT: g 502 GLN cc_start: 0.8069 (pp30) cc_final: 0.7612 (pp30) REVERT: g 512 ASN cc_start: 0.8580 (m110) cc_final: 0.8243 (m110) REVERT: g 535 HIS cc_start: 0.8527 (t-90) cc_final: 0.8053 (t70) REVERT: g 543 LEU cc_start: 0.8659 (tp) cc_final: 0.8311 (tp) REVERT: h 16 LYS cc_start: 0.8551 (mmtp) cc_final: 0.8250 (mmtt) REVERT: h 38 GLN cc_start: 0.8652 (tp-100) cc_final: 0.8236 (tp40) REVERT: h 63 LYS cc_start: 0.8554 (ttmt) cc_final: 0.8017 (mtpp) REVERT: h 70 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.7140 (pt0) REVERT: h 106 LYS cc_start: 0.8921 (mtpt) cc_final: 0.8578 (mtpp) REVERT: h 108 MET cc_start: 0.8425 (mmt) cc_final: 0.8066 (mmt) REVERT: h 167 MET cc_start: 0.9147 (mtm) cc_final: 0.8666 (ptp) REVERT: h 176 LEU cc_start: 0.9223 (mm) cc_final: 0.8573 (mm) REVERT: h 184 ILE cc_start: 0.8274 (mm) cc_final: 0.7867 (tp) REVERT: h 186 ASN cc_start: 0.8938 (t0) cc_final: 0.8737 (t0) REVERT: h 227 TYR cc_start: 0.8946 (m-10) cc_final: 0.7841 (m-10) REVERT: h 293 ASP cc_start: 0.7299 (OUTLIER) cc_final: 0.6898 (m-30) REVERT: h 387 MET cc_start: 0.9068 (ttp) cc_final: 0.8843 (ttp) REVERT: h 429 ASN cc_start: 0.7380 (m-40) cc_final: 0.7076 (m-40) REVERT: h 450 ASP cc_start: 0.8565 (m-30) cc_final: 0.8293 (m-30) REVERT: h 483 ASP cc_start: 0.7402 (t0) cc_final: 0.6919 (t0) REVERT: h 502 GLN cc_start: 0.8449 (pp30) cc_final: 0.8149 (pp30) REVERT: h 522 LYS cc_start: 0.9009 (tmtt) cc_final: 0.8651 (tmtt) REVERT: h 543 LEU cc_start: 0.8812 (tp) cc_final: 0.8024 (mt) REVERT: h 544 SER cc_start: 0.8441 (t) cc_final: 0.7911 (t) REVERT: i 16 LYS cc_start: 0.8633 (mmtp) cc_final: 0.8238 (mmtt) REVERT: i 112 ASP cc_start: 0.7945 (m-30) cc_final: 0.7394 (m-30) REVERT: i 176 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8649 (mm) REVERT: i 275 MET cc_start: 0.8627 (mtp) cc_final: 0.8346 (mtp) REVERT: i 288 GLU cc_start: 0.7763 (mt-10) cc_final: 0.7379 (mt-10) REVERT: i 301 MET cc_start: 0.9006 (mmm) cc_final: 0.8772 (mmm) REVERT: i 323 MET cc_start: 0.8392 (mtm) cc_final: 0.7948 (mtp) REVERT: i 512 ASN cc_start: 0.8071 (m110) cc_final: 0.7847 (m110) REVERT: j 56 MET cc_start: 0.8260 (tpp) cc_final: 0.7959 (tpt) REVERT: j 106 LYS cc_start: 0.8915 (mtpt) cc_final: 0.8672 (mtpp) REVERT: j 189 ASN cc_start: 0.7468 (t0) cc_final: 0.7233 (t0) REVERT: j 317 ASP cc_start: 0.8448 (p0) cc_final: 0.8205 (p0) REVERT: j 321 GLN cc_start: 0.8502 (tp-100) cc_final: 0.8207 (tt0) REVERT: j 334 GLN cc_start: 0.8508 (mm-40) cc_final: 0.8239 (mm-40) REVERT: j 341 GLN cc_start: 0.8214 (mt0) cc_final: 0.7924 (mp10) REVERT: j 450 ASP cc_start: 0.8454 (m-30) cc_final: 0.8170 (m-30) REVERT: j 483 ASP cc_start: 0.7014 (t0) cc_final: 0.6691 (t0) REVERT: j 502 GLN cc_start: 0.8093 (pp30) cc_final: 0.7812 (pp30) REVERT: j 512 ASN cc_start: 0.8561 (m110) cc_final: 0.8235 (m110) REVERT: j 539 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7262 (tp30) REVERT: k 16 LYS cc_start: 0.8560 (mmtp) cc_final: 0.8291 (mmtt) REVERT: k 26 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7303 (mp0) REVERT: k 38 GLN cc_start: 0.8641 (tp-100) cc_final: 0.8236 (tp40) REVERT: k 63 LYS cc_start: 0.8523 (ttmt) cc_final: 0.8016 (mtpp) REVERT: k 70 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7365 (pt0) REVERT: k 106 LYS cc_start: 0.8906 (mtpt) cc_final: 0.8566 (mtpp) REVERT: k 108 MET cc_start: 0.7790 (mmp) cc_final: 0.7477 (mmt) REVERT: k 145 GLU cc_start: 0.8877 (pm20) cc_final: 0.8620 (pm20) REVERT: k 176 LEU cc_start: 0.9214 (mm) cc_final: 0.8584 (mm) REVERT: k 184 ILE cc_start: 0.8177 (mm) cc_final: 0.7789 (tp) REVERT: k 186 ASN cc_start: 0.8948 (t0) cc_final: 0.8745 (t0) REVERT: k 227 TYR cc_start: 0.8962 (m-10) cc_final: 0.7960 (m-10) REVERT: k 293 ASP cc_start: 0.7344 (OUTLIER) cc_final: 0.6936 (m-30) REVERT: k 429 ASN cc_start: 0.7447 (m-40) cc_final: 0.7028 (m-40) REVERT: k 502 GLN cc_start: 0.8441 (pp30) cc_final: 0.8142 (pp30) REVERT: k 522 LYS cc_start: 0.9063 (tmtt) cc_final: 0.8799 (tmtt) REVERT: l 39 ASP cc_start: 0.8479 (p0) cc_final: 0.8207 (p0) REVERT: l 112 ASP cc_start: 0.7972 (m-30) cc_final: 0.7402 (m-30) REVERT: l 288 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7279 (mt-10) REVERT: l 301 MET cc_start: 0.9015 (mmm) cc_final: 0.8771 (mmm) REVERT: l 329 LEU cc_start: 0.8846 (mt) cc_final: 0.8599 (mt) REVERT: l 543 LEU cc_start: 0.8972 (tp) cc_final: 0.8429 (mt) REVERT: l 552 LYS cc_start: 0.8413 (tptt) cc_final: 0.8180 (tppt) REVERT: m 17 ASP cc_start: 0.7943 (t0) cc_final: 0.7710 (t0) REVERT: m 121 GLU cc_start: 0.7563 (pt0) cc_final: 0.7296 (mt-10) REVERT: m 173 ASP cc_start: 0.8192 (m-30) cc_final: 0.7802 (m-30) REVERT: m 182 MET cc_start: 0.9109 (mmm) cc_final: 0.8811 (tpp) REVERT: n 173 ASP cc_start: 0.7862 (m-30) cc_final: 0.7445 (m-30) REVERT: n 183 TYR cc_start: 0.8940 (m-80) cc_final: 0.8457 (m-80) REVERT: o 72 GLU cc_start: 0.7331 (pp20) cc_final: 0.6357 (pp20) REVERT: o 136 CYS cc_start: 0.8851 (m) cc_final: 0.8480 (m) REVERT: o 150 GLU cc_start: 0.7474 (pp20) cc_final: 0.7229 (pp20) REVERT: o 164 TYR cc_start: 0.8645 (m-80) cc_final: 0.7878 (m-80) REVERT: o 173 ASP cc_start: 0.8027 (m-30) cc_final: 0.7490 (m-30) REVERT: p 17 ASP cc_start: 0.7940 (t0) cc_final: 0.7710 (t0) REVERT: p 121 GLU cc_start: 0.7553 (pt0) cc_final: 0.7306 (mt-10) REVERT: p 173 ASP cc_start: 0.8107 (m-30) cc_final: 0.7756 (m-30) REVERT: p 182 MET cc_start: 0.9116 (mmm) cc_final: 0.8819 (tpp) REVERT: q 173 ASP cc_start: 0.7881 (m-30) cc_final: 0.7439 (m-30) REVERT: q 183 TYR cc_start: 0.8926 (m-80) cc_final: 0.8426 (m-80) REVERT: r 62 PHE cc_start: 0.8380 (m-80) cc_final: 0.7529 (m-80) REVERT: r 72 GLU cc_start: 0.7421 (pp20) cc_final: 0.6450 (pp20) REVERT: r 102 ARG cc_start: 0.8192 (mtm-85) cc_final: 0.7876 (mtp85) REVERT: r 136 CYS cc_start: 0.8819 (m) cc_final: 0.8441 (m) REVERT: r 164 TYR cc_start: 0.8602 (m-80) cc_final: 0.7651 (m-80) REVERT: r 173 ASP cc_start: 0.8009 (m-30) cc_final: 0.7480 (m-30) REVERT: s 17 ASP cc_start: 0.7934 (t0) cc_final: 0.7697 (t0) REVERT: s 121 GLU cc_start: 0.7594 (pt0) cc_final: 0.7328 (mt-10) REVERT: s 173 ASP cc_start: 0.8179 (m-30) cc_final: 0.7779 (m-30) REVERT: s 182 MET cc_start: 0.9110 (mmm) cc_final: 0.8802 (tpp) REVERT: t 173 ASP cc_start: 0.7796 (m-30) cc_final: 0.7382 (m-30) REVERT: t 183 TYR cc_start: 0.8915 (m-80) cc_final: 0.8422 (m-80) REVERT: u 62 PHE cc_start: 0.8380 (m-80) cc_final: 0.7583 (m-80) REVERT: u 72 GLU cc_start: 0.7487 (pp20) cc_final: 0.6561 (pp20) REVERT: u 102 ARG cc_start: 0.8124 (mtm-85) cc_final: 0.7831 (mtp85) REVERT: u 136 CYS cc_start: 0.8835 (m) cc_final: 0.8463 (m) REVERT: u 164 TYR cc_start: 0.8607 (m-80) cc_final: 0.7672 (m-80) REVERT: u 173 ASP cc_start: 0.8019 (m-30) cc_final: 0.7466 (m-30) REVERT: v 17 ASP cc_start: 0.7943 (t0) cc_final: 0.7719 (t0) REVERT: v 121 GLU cc_start: 0.7555 (pt0) cc_final: 0.7290 (mt-10) REVERT: v 173 ASP cc_start: 0.8133 (m-30) cc_final: 0.7807 (m-30) REVERT: v 182 MET cc_start: 0.9179 (mmm) cc_final: 0.8899 (tpp) REVERT: w 173 ASP cc_start: 0.7883 (m-30) cc_final: 0.7479 (m-30) REVERT: w 183 TYR cc_start: 0.8895 (m-80) cc_final: 0.8327 (m-80) REVERT: x 62 PHE cc_start: 0.8396 (m-80) cc_final: 0.7473 (m-80) REVERT: x 72 GLU cc_start: 0.7368 (pp20) cc_final: 0.6422 (pp20) REVERT: x 102 ARG cc_start: 0.8170 (mtm-85) cc_final: 0.7867 (mtp85) REVERT: x 136 CYS cc_start: 0.8837 (m) cc_final: 0.8457 (m) REVERT: x 164 TYR cc_start: 0.8657 (m-80) cc_final: 0.7895 (m-80) REVERT: x 173 ASP cc_start: 0.8011 (m-30) cc_final: 0.7472 (m-30) REVERT: A 48 GLN cc_start: 0.8794 (tm-30) cc_final: 0.8296 (tm-30) REVERT: A 58 LYS cc_start: 0.8917 (mttt) cc_final: 0.8663 (mtmt) REVERT: A 126 PHE cc_start: 0.7646 (t80) cc_final: 0.7330 (t80) REVERT: A 169 GLU cc_start: 0.8436 (tt0) cc_final: 0.7965 (tp30) REVERT: A 232 ARG cc_start: 0.7586 (ptm-80) cc_final: 0.7218 (ptm-80) REVERT: B 15 ASP cc_start: 0.7895 (m-30) cc_final: 0.7594 (m-30) REVERT: B 32 MET cc_start: 0.7696 (ttp) cc_final: 0.7259 (ttp) REVERT: B 48 GLN cc_start: 0.8737 (tm-30) cc_final: 0.7912 (tm-30) REVERT: B 69 ASN cc_start: 0.9004 (m110) cc_final: 0.8373 (t0) REVERT: B 170 LYS cc_start: 0.9067 (ttmt) cc_final: 0.8690 (tptm) REVERT: B 196 ARG cc_start: 0.7830 (ttp-110) cc_final: 0.7432 (ttp-110) REVERT: B 232 ARG cc_start: 0.7860 (ptm-80) cc_final: 0.7481 (ptm-80) REVERT: C 2 ASP cc_start: 0.8051 (t0) cc_final: 0.7635 (t0) REVERT: C 48 GLN cc_start: 0.8460 (tm-30) cc_final: 0.7896 (tm-30) REVERT: C 58 LYS cc_start: 0.8546 (mttt) cc_final: 0.8220 (mtmt) REVERT: C 76 GLU cc_start: 0.8376 (tt0) cc_final: 0.7897 (tp30) REVERT: D 39 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7745 (mm-30) REVERT: D 48 GLN cc_start: 0.8868 (tm-30) cc_final: 0.8322 (tm-30) REVERT: D 59 MET cc_start: 0.8071 (ttt) cc_final: 0.7850 (ttt) REVERT: D 169 GLU cc_start: 0.8428 (tt0) cc_final: 0.7951 (tp30) REVERT: D 232 ARG cc_start: 0.7565 (ptm-80) cc_final: 0.7201 (ptm-80) REVERT: E 15 ASP cc_start: 0.7860 (m-30) cc_final: 0.7555 (m-30) REVERT: E 32 MET cc_start: 0.7888 (ttp) cc_final: 0.7503 (ttp) REVERT: E 48 GLN cc_start: 0.8721 (tm-30) cc_final: 0.7876 (tm-30) REVERT: E 170 LYS cc_start: 0.9018 (ttmt) cc_final: 0.8651 (tptm) REVERT: E 196 ARG cc_start: 0.7833 (ttp-110) cc_final: 0.7454 (ttp-110) REVERT: E 232 ARG cc_start: 0.7906 (ptm-80) cc_final: 0.7537 (ptm-80) REVERT: F 2 ASP cc_start: 0.8073 (t0) cc_final: 0.7677 (t0) REVERT: F 48 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8030 (tm-30) REVERT: F 58 LYS cc_start: 0.8623 (mttt) cc_final: 0.8270 (mtmt) REVERT: F 76 GLU cc_start: 0.8403 (tt0) cc_final: 0.7823 (tp30) REVERT: F 103 LEU cc_start: 0.8939 (tp) cc_final: 0.8710 (tp) REVERT: F 126 PHE cc_start: 0.7317 (t80) cc_final: 0.6604 (t80) REVERT: F 231 VAL cc_start: 0.9112 (t) cc_final: 0.8778 (p) REVERT: G 39 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7733 (mm-30) REVERT: G 48 GLN cc_start: 0.8864 (tm-30) cc_final: 0.8208 (tm-30) REVERT: G 58 LYS cc_start: 0.8816 (mttt) cc_final: 0.8600 (mtmt) REVERT: G 126 PHE cc_start: 0.7507 (t80) cc_final: 0.7227 (t80) REVERT: G 169 GLU cc_start: 0.8421 (tt0) cc_final: 0.7938 (tp30) REVERT: G 232 ARG cc_start: 0.7576 (ptm-80) cc_final: 0.7221 (ptm-80) REVERT: H 15 ASP cc_start: 0.7907 (m-30) cc_final: 0.7611 (m-30) REVERT: H 32 MET cc_start: 0.7715 (ttp) cc_final: 0.7282 (ttp) REVERT: H 48 GLN cc_start: 0.8646 (tm-30) cc_final: 0.7805 (tm-30) REVERT: H 170 LYS cc_start: 0.9049 (ttmt) cc_final: 0.8668 (tptm) REVERT: I 2 ASP cc_start: 0.8069 (t0) cc_final: 0.7643 (t0) REVERT: I 48 GLN cc_start: 0.8458 (tm-30) cc_final: 0.7900 (tm-30) REVERT: I 58 LYS cc_start: 0.8761 (mttt) cc_final: 0.8313 (mtmt) REVERT: I 76 GLU cc_start: 0.8410 (tt0) cc_final: 0.7797 (tp30) REVERT: I 126 PHE cc_start: 0.7224 (t80) cc_final: 0.6558 (t80) REVERT: I 177 VAL cc_start: 0.9187 (t) cc_final: 0.8950 (m) REVERT: I 231 VAL cc_start: 0.9111 (t) cc_final: 0.8769 (p) REVERT: J 39 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7767 (mm-30) REVERT: J 48 GLN cc_start: 0.8805 (tm-30) cc_final: 0.8240 (tm-30) REVERT: J 66 MET cc_start: 0.8664 (mtm) cc_final: 0.8350 (mtm) REVERT: J 126 PHE cc_start: 0.7502 (t80) cc_final: 0.7212 (t80) REVERT: J 139 ILE cc_start: 0.7165 (tp) cc_final: 0.6873 (pt) REVERT: J 169 GLU cc_start: 0.8414 (tt0) cc_final: 0.7939 (tp30) REVERT: K 15 ASP cc_start: 0.7931 (m-30) cc_final: 0.7643 (m-30) REVERT: K 32 MET cc_start: 0.8226 (ttp) cc_final: 0.7680 (ttp) REVERT: K 48 GLN cc_start: 0.8719 (tm-30) cc_final: 0.7877 (tm-30) REVERT: K 69 ASN cc_start: 0.8986 (m110) cc_final: 0.8377 (t0) REVERT: K 167 GLU cc_start: 0.8364 (tp30) cc_final: 0.7884 (tp30) REVERT: K 170 LYS cc_start: 0.9157 (ttmt) cc_final: 0.8800 (tptm) REVERT: K 196 ARG cc_start: 0.7853 (ttp-110) cc_final: 0.7474 (ttp-110) REVERT: L 2 ASP cc_start: 0.8014 (t0) cc_final: 0.7625 (t0) REVERT: L 15 ASP cc_start: 0.8019 (m-30) cc_final: 0.7728 (m-30) REVERT: L 48 GLN cc_start: 0.8521 (tm-30) cc_final: 0.7993 (tm-30) REVERT: L 58 LYS cc_start: 0.8883 (mttt) cc_final: 0.8576 (mtmt) REVERT: L 66 MET cc_start: 0.8462 (mtp) cc_final: 0.8250 (mtp) REVERT: L 76 GLU cc_start: 0.8369 (tt0) cc_final: 0.7904 (tp30) REVERT: L 231 VAL cc_start: 0.9115 (t) cc_final: 0.8774 (p) outliers start: 296 outliers final: 202 residues processed: 2353 average time/residue: 0.9168 time to fit residues: 3710.4800 Evaluate side-chains 2347 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 2131 time to evaluate : 8.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 255 TYR Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 335 LYS Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain b residue 544 SER Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 518 LEU Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 330 SER Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 500 LEU Chi-restraints excluded: chain i residue 528 MET Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 330 SER Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain j residue 523 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 335 LYS Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 544 SER Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 478 MET Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 93 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 102 ARG Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 72 GLU Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain D residue 54 GLN Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 54 GLN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 231 VAL Chi-restraints excluded: chain F residue 55 VAL Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 966 optimal weight: 0.6980 chunk 658 optimal weight: 2.9990 chunk 16 optimal weight: 2.9990 chunk 863 optimal weight: 0.0980 chunk 478 optimal weight: 2.9990 chunk 989 optimal weight: 4.9990 chunk 801 optimal weight: 3.9990 chunk 1 optimal weight: 1.9990 chunk 592 optimal weight: 0.0970 chunk 1041 optimal weight: 0.7980 chunk 292 optimal weight: 1.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 81 GLN c 221 ASN c 326 GLN c 341 GLN d 495 GLN f 81 GLN f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 495 GLN h 134 ASN i 81 GLN i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN l 81 GLN l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 22 ASN ** p 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 22 ASN r 36 GLN t 22 ASN t 166 GLN u 36 GLN x 22 ASN x 36 GLN A 54 GLN B 54 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 54 GLN ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 54 GLN H 54 GLN I 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 GLN K 54 GLN L 54 GLN ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.2196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 99480 Z= 0.196 Angle : 0.523 9.776 134088 Z= 0.274 Chirality : 0.041 0.200 15420 Planarity : 0.003 0.052 17340 Dihedral : 4.572 28.124 13010 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 9.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.63 % Favored : 93.37 % Rotamer: Outliers : 3.23 % Allowed : 18.16 % Favored : 78.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.08), residues: 12108 helix: 1.96 (0.07), residues: 6240 sheet: -0.79 (0.12), residues: 1656 loop : -1.78 (0.09), residues: 4212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP G 198 HIS 0.005 0.001 HIS H 234 PHE 0.019 0.001 PHE w 108 TYR 0.033 0.001 TYR v 120 ARG 0.012 0.000 ARG o 53 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2583 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 2230 time to evaluate : 8.812 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8619 (mmtt) cc_final: 0.8357 (mmtt) REVERT: a 56 MET cc_start: 0.7998 (tpt) cc_final: 0.7694 (tpp) REVERT: a 106 LYS cc_start: 0.8854 (mtpt) cc_final: 0.8557 (mtpp) REVERT: a 189 ASN cc_start: 0.7551 (t0) cc_final: 0.7313 (t0) REVERT: a 321 GLN cc_start: 0.8506 (tp-100) cc_final: 0.8221 (tt0) REVERT: a 341 GLN cc_start: 0.8201 (mt0) cc_final: 0.7987 (mp10) REVERT: a 483 ASP cc_start: 0.6892 (t0) cc_final: 0.6565 (t0) REVERT: a 502 GLN cc_start: 0.8076 (pp30) cc_final: 0.7795 (pp30) REVERT: a 512 ASN cc_start: 0.8578 (m110) cc_final: 0.8216 (m110) REVERT: a 522 LYS cc_start: 0.8976 (tmtt) cc_final: 0.8681 (tmtt) REVERT: a 535 HIS cc_start: 0.8475 (t-90) cc_final: 0.8004 (t70) REVERT: b 16 LYS cc_start: 0.8578 (mmtp) cc_final: 0.8286 (mmtt) REVERT: b 26 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7395 (mp0) REVERT: b 63 LYS cc_start: 0.8559 (ttmt) cc_final: 0.8003 (mtpp) REVERT: b 106 LYS cc_start: 0.8898 (mtpt) cc_final: 0.8537 (mtpp) REVERT: b 108 MET cc_start: 0.8316 (mmt) cc_final: 0.7784 (mmt) REVERT: b 176 LEU cc_start: 0.9222 (mm) cc_final: 0.8576 (mm) REVERT: b 184 ILE cc_start: 0.8131 (mm) cc_final: 0.7684 (tp) REVERT: b 186 ASN cc_start: 0.8933 (t0) cc_final: 0.8732 (t0) REVERT: b 189 ASN cc_start: 0.7692 (t0) cc_final: 0.7459 (t0) REVERT: b 227 TYR cc_start: 0.8960 (m-10) cc_final: 0.7851 (m-10) REVERT: b 275 MET cc_start: 0.8894 (mtm) cc_final: 0.8638 (mtm) REVERT: b 293 ASP cc_start: 0.7376 (OUTLIER) cc_final: 0.6979 (m-30) REVERT: b 429 ASN cc_start: 0.7527 (m-40) cc_final: 0.7134 (m-40) REVERT: b 483 ASP cc_start: 0.7340 (t0) cc_final: 0.7101 (t0) REVERT: b 484 SER cc_start: 0.8612 (t) cc_final: 0.8014 (p) REVERT: b 502 GLN cc_start: 0.8485 (pp30) cc_final: 0.8196 (pp30) REVERT: b 522 LYS cc_start: 0.9081 (tmtt) cc_final: 0.8762 (tmtt) REVERT: b 539 GLU cc_start: 0.8447 (mm-30) cc_final: 0.7641 (tp30) REVERT: c 39 ASP cc_start: 0.8459 (p0) cc_final: 0.8181 (p0) REVERT: c 56 MET cc_start: 0.8332 (tpt) cc_final: 0.7956 (tmm) REVERT: c 112 ASP cc_start: 0.7954 (m-30) cc_final: 0.7395 (m-30) REVERT: c 176 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8679 (mm) REVERT: c 288 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7310 (mt-10) REVERT: c 301 MET cc_start: 0.8940 (mmm) cc_final: 0.8700 (mmm) REVERT: c 512 ASN cc_start: 0.8139 (m110) cc_final: 0.7915 (m110) REVERT: c 543 LEU cc_start: 0.8955 (tp) cc_final: 0.8433 (mt) REVERT: d 16 LYS cc_start: 0.8616 (mmtt) cc_final: 0.8364 (mmtt) REVERT: d 56 MET cc_start: 0.7965 (tpt) cc_final: 0.7668 (tpp) REVERT: d 106 LYS cc_start: 0.8924 (mtpt) cc_final: 0.8703 (mtpp) REVERT: d 189 ASN cc_start: 0.7630 (t0) cc_final: 0.7395 (t0) REVERT: d 301 MET cc_start: 0.9265 (mmm) cc_final: 0.8607 (mmm) REVERT: d 317 ASP cc_start: 0.8531 (p0) cc_final: 0.8323 (p0) REVERT: d 321 GLN cc_start: 0.8502 (tp-100) cc_final: 0.8208 (tt0) REVERT: d 341 GLN cc_start: 0.8204 (mt0) cc_final: 0.7959 (mp10) REVERT: d 388 ASP cc_start: 0.8714 (OUTLIER) cc_final: 0.8162 (t0) REVERT: d 450 ASP cc_start: 0.8303 (m-30) cc_final: 0.8016 (m-30) REVERT: d 483 ASP cc_start: 0.7007 (t0) cc_final: 0.6684 (t0) REVERT: d 512 ASN cc_start: 0.8581 (m110) cc_final: 0.8224 (m110) REVERT: d 522 LYS cc_start: 0.8942 (tmtt) cc_final: 0.8625 (tmtt) REVERT: d 535 HIS cc_start: 0.8457 (t-90) cc_final: 0.8008 (t70) REVERT: d 543 LEU cc_start: 0.8718 (tp) cc_final: 0.8505 (tp) REVERT: d 553 ILE cc_start: 0.8323 (tp) cc_final: 0.8100 (mm) REVERT: e 16 LYS cc_start: 0.8578 (mmtp) cc_final: 0.8290 (mmtt) REVERT: e 26 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7411 (mp0) REVERT: e 63 LYS cc_start: 0.8561 (ttmt) cc_final: 0.7996 (mtpp) REVERT: e 70 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.6704 (pt0) REVERT: e 106 LYS cc_start: 0.8914 (mtpt) cc_final: 0.8552 (mtpp) REVERT: e 108 MET cc_start: 0.8368 (mmt) cc_final: 0.7348 (mmt) REVERT: e 167 MET cc_start: 0.9105 (mtm) cc_final: 0.8599 (ptp) REVERT: e 176 LEU cc_start: 0.9221 (mm) cc_final: 0.8558 (mm) REVERT: e 184 ILE cc_start: 0.8134 (mm) cc_final: 0.7674 (tp) REVERT: e 227 TYR cc_start: 0.8962 (m-10) cc_final: 0.7852 (m-10) REVERT: e 275 MET cc_start: 0.8900 (mtm) cc_final: 0.8639 (mtm) REVERT: e 293 ASP cc_start: 0.7266 (OUTLIER) cc_final: 0.6869 (m-30) REVERT: e 374 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.8013 (pp) REVERT: e 429 ASN cc_start: 0.7402 (m-40) cc_final: 0.7051 (m-40) REVERT: e 483 ASP cc_start: 0.7354 (t0) cc_final: 0.7105 (t0) REVERT: e 484 SER cc_start: 0.8642 (t) cc_final: 0.8028 (p) REVERT: e 502 GLN cc_start: 0.8455 (pp30) cc_final: 0.8150 (pp30) REVERT: e 520 ILE cc_start: 0.9152 (mm) cc_final: 0.8913 (tp) REVERT: e 522 LYS cc_start: 0.9073 (tmtt) cc_final: 0.8807 (tmtt) REVERT: e 544 SER cc_start: 0.8328 (t) cc_final: 0.8079 (t) REVERT: f 56 MET cc_start: 0.8379 (tpt) cc_final: 0.7992 (tmm) REVERT: f 112 ASP cc_start: 0.7879 (m-30) cc_final: 0.7327 (m-30) REVERT: f 176 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8588 (mm) REVERT: f 288 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7127 (mt-10) REVERT: f 301 MET cc_start: 0.8943 (mmm) cc_final: 0.8709 (mmm) REVERT: f 323 MET cc_start: 0.8341 (mtm) cc_final: 0.7979 (mtp) REVERT: f 512 ASN cc_start: 0.8231 (m110) cc_final: 0.8016 (m110) REVERT: f 526 GLU cc_start: 0.8390 (tp30) cc_final: 0.8127 (tp30) REVERT: g 16 LYS cc_start: 0.8606 (mmtt) cc_final: 0.8346 (mmtt) REVERT: g 106 LYS cc_start: 0.8910 (mtpt) cc_final: 0.8680 (mtpp) REVERT: g 189 ASN cc_start: 0.7572 (t0) cc_final: 0.7336 (t0) REVERT: g 301 MET cc_start: 0.9175 (mmm) cc_final: 0.8550 (mmm) REVERT: g 317 ASP cc_start: 0.8446 (p0) cc_final: 0.8172 (p0) REVERT: g 321 GLN cc_start: 0.8529 (tp-100) cc_final: 0.8251 (tt0) REVERT: g 334 GLN cc_start: 0.8743 (mm-40) cc_final: 0.8421 (mm-40) REVERT: g 341 GLN cc_start: 0.8178 (mt0) cc_final: 0.7956 (mp10) REVERT: g 388 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8168 (t0) REVERT: g 441 LYS cc_start: 0.8901 (mtpt) cc_final: 0.8551 (mtpp) REVERT: g 450 ASP cc_start: 0.8425 (m-30) cc_final: 0.8150 (m-30) REVERT: g 483 ASP cc_start: 0.6968 (t0) cc_final: 0.6635 (t0) REVERT: g 502 GLN cc_start: 0.8070 (pp30) cc_final: 0.7795 (pp30) REVERT: g 512 ASN cc_start: 0.8592 (m110) cc_final: 0.8244 (m110) REVERT: g 522 LYS cc_start: 0.8939 (tmtt) cc_final: 0.8610 (tmtt) REVERT: g 535 HIS cc_start: 0.8529 (t-90) cc_final: 0.8043 (t70) REVERT: g 543 LEU cc_start: 0.8688 (tp) cc_final: 0.8382 (tp) REVERT: h 16 LYS cc_start: 0.8595 (mmtp) cc_final: 0.8289 (mmtt) REVERT: h 63 LYS cc_start: 0.8552 (ttmt) cc_final: 0.7974 (mtpp) REVERT: h 70 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.6889 (pt0) REVERT: h 106 LYS cc_start: 0.8940 (mtpt) cc_final: 0.8570 (mtpp) REVERT: h 167 MET cc_start: 0.9138 (mtm) cc_final: 0.8640 (ptp) REVERT: h 176 LEU cc_start: 0.9220 (mm) cc_final: 0.8568 (mm) REVERT: h 184 ILE cc_start: 0.8119 (mm) cc_final: 0.7669 (tp) REVERT: h 227 TYR cc_start: 0.8947 (m-10) cc_final: 0.7839 (m-10) REVERT: h 285 MET cc_start: 0.8269 (mtp) cc_final: 0.7958 (mtp) REVERT: h 293 ASP cc_start: 0.7296 (OUTLIER) cc_final: 0.6889 (m-30) REVERT: h 429 ASN cc_start: 0.7384 (m-40) cc_final: 0.7064 (m-40) REVERT: h 450 ASP cc_start: 0.8547 (m-30) cc_final: 0.8277 (m-30) REVERT: h 483 ASP cc_start: 0.7486 (t0) cc_final: 0.6946 (t0) REVERT: h 502 GLN cc_start: 0.8450 (pp30) cc_final: 0.8144 (pp30) REVERT: h 522 LYS cc_start: 0.9019 (tmtt) cc_final: 0.8668 (tmtt) REVERT: i 16 LYS cc_start: 0.8620 (mmtp) cc_final: 0.8406 (mmtt) REVERT: i 56 MET cc_start: 0.8378 (tpt) cc_final: 0.7998 (tmm) REVERT: i 112 ASP cc_start: 0.7885 (m-30) cc_final: 0.7345 (m-30) REVERT: i 176 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8585 (mm) REVERT: i 288 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7220 (mt-10) REVERT: i 301 MET cc_start: 0.8931 (mmm) cc_final: 0.8692 (mmm) REVERT: i 305 ASN cc_start: 0.9020 (OUTLIER) cc_final: 0.8369 (p0) REVERT: i 323 MET cc_start: 0.8411 (OUTLIER) cc_final: 0.7984 (mtp) REVERT: i 512 ASN cc_start: 0.8230 (m110) cc_final: 0.8014 (m110) REVERT: i 531 GLN cc_start: 0.8637 (mt0) cc_final: 0.8392 (mt0) REVERT: j 16 LYS cc_start: 0.8603 (mmtt) cc_final: 0.8344 (mmtt) REVERT: j 56 MET cc_start: 0.8281 (tpp) cc_final: 0.7901 (tpt) REVERT: j 106 LYS cc_start: 0.8877 (mtpt) cc_final: 0.8626 (mtpp) REVERT: j 189 ASN cc_start: 0.7648 (t0) cc_final: 0.7404 (t0) REVERT: j 317 ASP cc_start: 0.8537 (p0) cc_final: 0.8322 (p0) REVERT: j 321 GLN cc_start: 0.8488 (tp-100) cc_final: 0.8194 (tt0) REVERT: j 341 GLN cc_start: 0.8203 (mt0) cc_final: 0.7858 (mp10) REVERT: j 450 ASP cc_start: 0.8493 (m-30) cc_final: 0.8198 (m-30) REVERT: j 483 ASP cc_start: 0.7004 (t0) cc_final: 0.6680 (t0) REVERT: j 502 GLN cc_start: 0.8088 (pp30) cc_final: 0.7811 (pp30) REVERT: j 512 ASN cc_start: 0.8582 (m110) cc_final: 0.8246 (m110) REVERT: k 16 LYS cc_start: 0.8568 (mmtp) cc_final: 0.8264 (mmtt) REVERT: k 26 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7408 (mp0) REVERT: k 63 LYS cc_start: 0.8519 (ttmt) cc_final: 0.7966 (mtpp) REVERT: k 106 LYS cc_start: 0.8911 (mtpt) cc_final: 0.8575 (mtpp) REVERT: k 108 MET cc_start: 0.7788 (mmp) cc_final: 0.7481 (mmt) REVERT: k 145 GLU cc_start: 0.8860 (pm20) cc_final: 0.8617 (pm20) REVERT: k 176 LEU cc_start: 0.9208 (mm) cc_final: 0.8568 (mm) REVERT: k 227 TYR cc_start: 0.8957 (m-10) cc_final: 0.7853 (m-10) REVERT: k 293 ASP cc_start: 0.7345 (OUTLIER) cc_final: 0.6930 (m-30) REVERT: k 429 ASN cc_start: 0.7593 (m-40) cc_final: 0.7392 (m-40) REVERT: k 502 GLN cc_start: 0.8479 (pp30) cc_final: 0.8190 (pp30) REVERT: k 522 LYS cc_start: 0.9094 (tmtt) cc_final: 0.8828 (tmtt) REVERT: l 16 LYS cc_start: 0.8496 (mmtt) cc_final: 0.8175 (mmtt) REVERT: l 56 MET cc_start: 0.8367 (tpt) cc_final: 0.8015 (tmm) REVERT: l 112 ASP cc_start: 0.7919 (m-30) cc_final: 0.7393 (m-30) REVERT: l 176 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8760 (mm) REVERT: l 288 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7250 (mt-10) REVERT: l 301 MET cc_start: 0.8931 (mmm) cc_final: 0.8665 (mmm) REVERT: l 543 LEU cc_start: 0.9007 (tp) cc_final: 0.8453 (mt) REVERT: l 552 LYS cc_start: 0.8390 (tptt) cc_final: 0.8157 (tppt) REVERT: m 17 ASP cc_start: 0.8169 (t0) cc_final: 0.7870 (t0) REVERT: m 121 GLU cc_start: 0.7631 (pt0) cc_final: 0.7366 (mt-10) REVERT: m 173 ASP cc_start: 0.8182 (m-30) cc_final: 0.7835 (m-30) REVERT: m 182 MET cc_start: 0.9092 (mmm) cc_final: 0.8800 (tpp) REVERT: n 78 LYS cc_start: 0.8381 (mmmt) cc_final: 0.7999 (mmtt) REVERT: n 94 LEU cc_start: 0.7968 (tp) cc_final: 0.7711 (tp) REVERT: n 173 ASP cc_start: 0.7868 (m-30) cc_final: 0.7443 (m-30) REVERT: n 183 TYR cc_start: 0.8989 (m-80) cc_final: 0.8516 (m-80) REVERT: o 72 GLU cc_start: 0.7442 (pp20) cc_final: 0.6518 (pp20) REVERT: o 136 CYS cc_start: 0.8864 (m) cc_final: 0.8469 (m) REVERT: o 164 TYR cc_start: 0.8587 (m-80) cc_final: 0.7846 (m-80) REVERT: o 173 ASP cc_start: 0.8024 (m-30) cc_final: 0.7527 (m-30) REVERT: p 17 ASP cc_start: 0.8164 (t0) cc_final: 0.7878 (t0) REVERT: p 121 GLU cc_start: 0.7594 (pt0) cc_final: 0.7352 (mt-10) REVERT: p 173 ASP cc_start: 0.8093 (m-30) cc_final: 0.7795 (m-30) REVERT: p 182 MET cc_start: 0.9110 (mmm) cc_final: 0.8817 (tpp) REVERT: q 78 LYS cc_start: 0.8370 (mmmt) cc_final: 0.7999 (mmtt) REVERT: q 173 ASP cc_start: 0.7884 (m-30) cc_final: 0.7428 (m-30) REVERT: q 183 TYR cc_start: 0.8962 (m-80) cc_final: 0.8462 (m-80) REVERT: r 62 PHE cc_start: 0.8367 (m-80) cc_final: 0.7493 (m-80) REVERT: r 72 GLU cc_start: 0.7397 (pp20) cc_final: 0.6409 (pp20) REVERT: r 102 ARG cc_start: 0.8141 (mtm-85) cc_final: 0.7841 (mtp85) REVERT: r 136 CYS cc_start: 0.8843 (m) cc_final: 0.8435 (m) REVERT: r 164 TYR cc_start: 0.8606 (m-80) cc_final: 0.7871 (m-80) REVERT: r 173 ASP cc_start: 0.8003 (m-30) cc_final: 0.7517 (m-30) REVERT: s 17 ASP cc_start: 0.8159 (t0) cc_final: 0.7862 (t0) REVERT: s 121 GLU cc_start: 0.7499 (pt0) cc_final: 0.7285 (mt-10) REVERT: s 173 ASP cc_start: 0.8190 (m-30) cc_final: 0.7813 (m-30) REVERT: s 182 MET cc_start: 0.9108 (mmm) cc_final: 0.8801 (tpp) REVERT: t 78 LYS cc_start: 0.8398 (mmmt) cc_final: 0.8014 (mmtt) REVERT: t 170 LEU cc_start: 0.8840 (mt) cc_final: 0.8559 (mm) REVERT: t 173 ASP cc_start: 0.7801 (m-30) cc_final: 0.7396 (m-30) REVERT: t 183 TYR cc_start: 0.8925 (m-80) cc_final: 0.8463 (m-80) REVERT: u 62 PHE cc_start: 0.8418 (m-80) cc_final: 0.7591 (m-80) REVERT: u 72 GLU cc_start: 0.7401 (pp20) cc_final: 0.6426 (pp20) REVERT: u 102 ARG cc_start: 0.8084 (mtm-85) cc_final: 0.7807 (mtp85) REVERT: u 136 CYS cc_start: 0.8849 (m) cc_final: 0.8450 (m) REVERT: u 164 TYR cc_start: 0.8616 (m-80) cc_final: 0.7900 (m-80) REVERT: u 173 ASP cc_start: 0.8012 (m-30) cc_final: 0.7508 (m-30) REVERT: v 17 ASP cc_start: 0.8171 (t0) cc_final: 0.7901 (t0) REVERT: v 121 GLU cc_start: 0.7625 (pt0) cc_final: 0.7354 (mt-10) REVERT: v 173 ASP cc_start: 0.8153 (m-30) cc_final: 0.7792 (m-30) REVERT: v 182 MET cc_start: 0.9156 (mmm) cc_final: 0.8875 (tpp) REVERT: w 78 LYS cc_start: 0.8399 (mmmt) cc_final: 0.7982 (mmtt) REVERT: w 173 ASP cc_start: 0.7876 (m-30) cc_final: 0.7474 (m-30) REVERT: w 183 TYR cc_start: 0.8908 (m-80) cc_final: 0.8370 (m-80) REVERT: x 62 PHE cc_start: 0.8376 (m-80) cc_final: 0.7501 (m-80) REVERT: x 72 GLU cc_start: 0.7358 (pp20) cc_final: 0.6375 (pp20) REVERT: x 102 ARG cc_start: 0.8129 (mtm-85) cc_final: 0.7842 (mtp85) REVERT: x 114 GLU cc_start: 0.8018 (tt0) cc_final: 0.7712 (tt0) REVERT: x 136 CYS cc_start: 0.8843 (m) cc_final: 0.8450 (m) REVERT: x 164 TYR cc_start: 0.8668 (m-80) cc_final: 0.7837 (m-80) REVERT: x 173 ASP cc_start: 0.8008 (m-30) cc_final: 0.7524 (m-30) REVERT: A 48 GLN cc_start: 0.8797 (tm-30) cc_final: 0.8272 (tm-30) REVERT: A 58 LYS cc_start: 0.8934 (mttt) cc_final: 0.8650 (mtmt) REVERT: A 126 PHE cc_start: 0.7627 (t80) cc_final: 0.7336 (t80) REVERT: A 169 GLU cc_start: 0.8465 (tt0) cc_final: 0.8015 (tp30) REVERT: A 174 GLN cc_start: 0.8559 (mp10) cc_final: 0.8286 (mp10) REVERT: B 15 ASP cc_start: 0.7911 (m-30) cc_final: 0.7630 (m-30) REVERT: B 32 MET cc_start: 0.7930 (ttp) cc_final: 0.7477 (ttp) REVERT: B 48 GLN cc_start: 0.8738 (tm-30) cc_final: 0.7916 (tm-30) REVERT: B 170 LYS cc_start: 0.9032 (ttmt) cc_final: 0.8642 (tptm) REVERT: B 196 ARG cc_start: 0.7802 (ttp-110) cc_final: 0.7417 (ttp-110) REVERT: B 232 ARG cc_start: 0.7850 (ptm-80) cc_final: 0.7473 (ptm-80) REVERT: C 48 GLN cc_start: 0.8555 (tm-30) cc_final: 0.7998 (tm-30) REVERT: C 58 LYS cc_start: 0.8707 (mttt) cc_final: 0.8431 (mtmt) REVERT: C 76 GLU cc_start: 0.8393 (tt0) cc_final: 0.7804 (tp30) REVERT: C 126 PHE cc_start: 0.7148 (t80) cc_final: 0.6492 (t80) REVERT: C 167 GLU cc_start: 0.8414 (tp30) cc_final: 0.7865 (tp30) REVERT: D 39 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7727 (mm-30) REVERT: D 48 GLN cc_start: 0.8898 (tm-30) cc_final: 0.8208 (tm-30) REVERT: D 169 GLU cc_start: 0.8424 (tt0) cc_final: 0.7953 (tp30) REVERT: D 174 GLN cc_start: 0.8554 (mp10) cc_final: 0.8277 (mp10) REVERT: D 232 ARG cc_start: 0.7640 (ptm-80) cc_final: 0.7272 (ptm-80) REVERT: E 15 ASP cc_start: 0.7868 (m-30) cc_final: 0.7590 (m-30) REVERT: E 32 MET cc_start: 0.7885 (ttp) cc_final: 0.7477 (ttp) REVERT: E 48 GLN cc_start: 0.8763 (tm-30) cc_final: 0.7922 (tm-30) REVERT: E 170 LYS cc_start: 0.8983 (ttmt) cc_final: 0.8598 (tptm) REVERT: E 196 ARG cc_start: 0.7818 (ttp-110) cc_final: 0.7439 (ttp-110) REVERT: E 232 ARG cc_start: 0.7888 (ptm-80) cc_final: 0.7522 (ptm-80) REVERT: F 48 GLN cc_start: 0.8545 (tm-30) cc_final: 0.8084 (tm-30) REVERT: F 58 LYS cc_start: 0.8616 (mttt) cc_final: 0.8325 (mtmt) REVERT: F 76 GLU cc_start: 0.8394 (tt0) cc_final: 0.7828 (tp30) REVERT: F 103 LEU cc_start: 0.8936 (tp) cc_final: 0.8716 (tp) REVERT: F 126 PHE cc_start: 0.7254 (t80) cc_final: 0.6481 (t80) REVERT: F 167 GLU cc_start: 0.8477 (tp30) cc_final: 0.7940 (tp30) REVERT: G 39 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7727 (mm-30) REVERT: G 48 GLN cc_start: 0.8891 (tm-30) cc_final: 0.8211 (tm-30) REVERT: G 126 PHE cc_start: 0.7502 (t80) cc_final: 0.7207 (t80) REVERT: G 169 GLU cc_start: 0.8415 (tt0) cc_final: 0.7942 (tp30) REVERT: G 174 GLN cc_start: 0.8524 (mp10) cc_final: 0.8243 (mp10) REVERT: G 232 ARG cc_start: 0.7562 (ptm-80) cc_final: 0.7215 (ptm-80) REVERT: H 15 ASP cc_start: 0.7919 (m-30) cc_final: 0.7643 (m-30) REVERT: H 32 MET cc_start: 0.8067 (ttp) cc_final: 0.7540 (ttp) REVERT: H 48 GLN cc_start: 0.8704 (tm-30) cc_final: 0.7868 (tm-30) REVERT: H 170 LYS cc_start: 0.9012 (ttmt) cc_final: 0.8628 (tptm) REVERT: I 48 GLN cc_start: 0.8440 (tm-30) cc_final: 0.7836 (tm-30) REVERT: I 58 LYS cc_start: 0.8646 (mttt) cc_final: 0.8338 (mtmt) REVERT: I 76 GLU cc_start: 0.8410 (tt0) cc_final: 0.7791 (tp30) REVERT: I 126 PHE cc_start: 0.7210 (t80) cc_final: 0.6513 (t80) REVERT: I 177 VAL cc_start: 0.9249 (t) cc_final: 0.9030 (m) REVERT: I 231 VAL cc_start: 0.9110 (t) cc_final: 0.8763 (p) REVERT: J 39 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7876 (mm-30) REVERT: J 48 GLN cc_start: 0.8840 (tm-30) cc_final: 0.8295 (tm-30) REVERT: J 66 MET cc_start: 0.8668 (mtm) cc_final: 0.8318 (mtm) REVERT: J 126 PHE cc_start: 0.7491 (t80) cc_final: 0.7173 (t80) REVERT: J 169 GLU cc_start: 0.8407 (tt0) cc_final: 0.7958 (tp30) REVERT: J 174 GLN cc_start: 0.8504 (mp10) cc_final: 0.8247 (mp10) REVERT: K 15 ASP cc_start: 0.7972 (m-30) cc_final: 0.7697 (m-30) REVERT: K 32 MET cc_start: 0.8141 (ttp) cc_final: 0.7584 (ttp) REVERT: K 48 GLN cc_start: 0.8722 (tm-30) cc_final: 0.7861 (tm-30) REVERT: K 170 LYS cc_start: 0.9160 (ttmt) cc_final: 0.8797 (tptm) REVERT: K 196 ARG cc_start: 0.7821 (ttp-110) cc_final: 0.7464 (ttp-110) REVERT: L 15 ASP cc_start: 0.8038 (m-30) cc_final: 0.7764 (m-30) REVERT: L 48 GLN cc_start: 0.8438 (tm-30) cc_final: 0.7896 (tm-30) REVERT: L 58 LYS cc_start: 0.8923 (mttt) cc_final: 0.8499 (mtmt) REVERT: L 76 GLU cc_start: 0.8403 (tt0) cc_final: 0.7805 (tp30) REVERT: L 231 VAL cc_start: 0.9117 (t) cc_final: 0.8781 (p) outliers start: 353 outliers final: 232 residues processed: 2412 average time/residue: 0.9002 time to fit residues: 3734.7954 Evaluate side-chains 2377 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 2127 time to evaluate : 8.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 52 ILE Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 242 ILE Chi-restraints excluded: chain a residue 255 TYR Chi-restraints excluded: chain a residue 330 SER Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 335 LYS Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain b residue 544 SER Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 52 ILE Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 313 ASN Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 518 LEU Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain g residue 52 ILE Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain g residue 500 LEU Chi-restraints excluded: chain h residue 52 ILE Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 305 ASN Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain i residue 500 LEU Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 52 ILE Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 138 GLU Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 335 LYS Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 544 SER Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 478 MET Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain s residue 39 LEU Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 72 GLU Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 55 VAL Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 54 GLN Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain F residue 55 VAL Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 54 GLN Chi-restraints excluded: chain G residue 56 ARG Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 54 GLN Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 54 GLN Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 390 optimal weight: 1.9990 chunk 1044 optimal weight: 0.7980 chunk 229 optimal weight: 0.7980 chunk 681 optimal weight: 0.0570 chunk 286 optimal weight: 0.5980 chunk 1161 optimal weight: 0.9990 chunk 963 optimal weight: 3.9990 chunk 537 optimal weight: 0.0060 chunk 96 optimal weight: 0.9990 chunk 384 optimal weight: 0.9980 chunk 609 optimal weight: 0.9980 overall best weight: 0.4514 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 32 ASN c 207 ASN c 341 GLN d 495 GLN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 495 GLN i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN j 535 HIS l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 22 ASN o 22 ASN p 22 ASN r 22 ASN t 22 ASN u 36 GLN v 22 ASN x 22 ASN x 36 GLN A 54 GLN C 54 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 54 GLN ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 98 ASN I 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 GLN ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 moved from start: 0.2295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 99480 Z= 0.162 Angle : 0.516 9.569 134088 Z= 0.271 Chirality : 0.040 0.202 15420 Planarity : 0.003 0.057 17340 Dihedral : 4.500 27.646 13008 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.63 % Favored : 93.37 % Rotamer: Outliers : 3.07 % Allowed : 19.33 % Favored : 77.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.08), residues: 12108 helix: 2.10 (0.07), residues: 6252 sheet: -0.72 (0.13), residues: 1656 loop : -1.77 (0.10), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP A 198 HIS 0.005 0.000 HIS H 234 PHE 0.033 0.001 PHE n 108 TYR 0.026 0.001 TYR v 120 ARG 0.013 0.000 ARG o 53 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2547 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 2211 time to evaluate : 10.034 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8608 (mmtt) cc_final: 0.8333 (mmtt) REVERT: a 56 MET cc_start: 0.7987 (tpt) cc_final: 0.7669 (tpp) REVERT: a 106 LYS cc_start: 0.8836 (mtpt) cc_final: 0.8543 (mtpp) REVERT: a 321 GLN cc_start: 0.8504 (tp-100) cc_final: 0.8223 (tt0) REVERT: a 341 GLN cc_start: 0.8184 (mt0) cc_final: 0.7980 (mp10) REVERT: a 483 ASP cc_start: 0.6837 (t0) cc_final: 0.6531 (t0) REVERT: a 502 GLN cc_start: 0.8059 (pp30) cc_final: 0.7775 (pp30) REVERT: a 512 ASN cc_start: 0.8586 (m110) cc_final: 0.8225 (m110) REVERT: a 522 LYS cc_start: 0.8993 (tmtt) cc_final: 0.8681 (tmtt) REVERT: a 535 HIS cc_start: 0.8471 (t-90) cc_final: 0.7994 (t70) REVERT: a 544 SER cc_start: 0.8703 (t) cc_final: 0.8079 (t) REVERT: b 16 LYS cc_start: 0.8549 (mmtp) cc_final: 0.8250 (mmtt) REVERT: b 26 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7396 (mp0) REVERT: b 63 LYS cc_start: 0.8532 (ttmt) cc_final: 0.8002 (mtpp) REVERT: b 70 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7336 (pt0) REVERT: b 106 LYS cc_start: 0.8880 (mtpt) cc_final: 0.8543 (mtpp) REVERT: b 108 MET cc_start: 0.8359 (mmt) cc_final: 0.7589 (mmt) REVERT: b 176 LEU cc_start: 0.9223 (mm) cc_final: 0.8568 (mm) REVERT: b 184 ILE cc_start: 0.8132 (mm) cc_final: 0.7681 (tp) REVERT: b 227 TYR cc_start: 0.8944 (m-10) cc_final: 0.7847 (m-10) REVERT: b 293 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.6836 (m-30) REVERT: b 429 ASN cc_start: 0.7534 (m-40) cc_final: 0.7318 (m-40) REVERT: b 483 ASP cc_start: 0.7319 (t0) cc_final: 0.7097 (t0) REVERT: b 484 SER cc_start: 0.8590 (t) cc_final: 0.7993 (p) REVERT: b 502 GLN cc_start: 0.8471 (pp30) cc_final: 0.8174 (pp30) REVERT: b 522 LYS cc_start: 0.9067 (tmtt) cc_final: 0.8767 (tmtt) REVERT: b 543 LEU cc_start: 0.8648 (tp) cc_final: 0.8172 (mt) REVERT: b 544 SER cc_start: 0.8531 (OUTLIER) cc_final: 0.7855 (t) REVERT: c 16 LYS cc_start: 0.8468 (mmtt) cc_final: 0.8146 (mmtt) REVERT: c 56 MET cc_start: 0.8417 (tpt) cc_final: 0.8007 (tmm) REVERT: c 112 ASP cc_start: 0.7926 (m-30) cc_final: 0.7378 (m-30) REVERT: c 176 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8610 (mm) REVERT: c 288 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7121 (mt-10) REVERT: c 301 MET cc_start: 0.8891 (mmm) cc_final: 0.8689 (mmm) REVERT: c 512 ASN cc_start: 0.8181 (m110) cc_final: 0.7957 (m110) REVERT: c 543 LEU cc_start: 0.8939 (tp) cc_final: 0.8403 (mt) REVERT: d 16 LYS cc_start: 0.8610 (mmtt) cc_final: 0.8333 (mmtt) REVERT: d 56 MET cc_start: 0.8039 (tpt) cc_final: 0.7737 (tpp) REVERT: d 106 LYS cc_start: 0.8836 (mtpt) cc_final: 0.8553 (mtpp) REVERT: d 317 ASP cc_start: 0.8510 (p0) cc_final: 0.8306 (p0) REVERT: d 321 GLN cc_start: 0.8501 (tp-100) cc_final: 0.8214 (tt0) REVERT: d 341 GLN cc_start: 0.8188 (mt0) cc_final: 0.7885 (mp10) REVERT: d 388 ASP cc_start: 0.8733 (OUTLIER) cc_final: 0.8166 (t0) REVERT: d 450 ASP cc_start: 0.8349 (m-30) cc_final: 0.8085 (m-30) REVERT: d 483 ASP cc_start: 0.6973 (t0) cc_final: 0.6658 (t0) REVERT: d 512 ASN cc_start: 0.8582 (m110) cc_final: 0.8222 (m110) REVERT: d 522 LYS cc_start: 0.8974 (tmtt) cc_final: 0.8645 (tmtt) REVERT: d 535 HIS cc_start: 0.8457 (t-90) cc_final: 0.8006 (t70) REVERT: e 16 LYS cc_start: 0.8557 (mmtp) cc_final: 0.8257 (mmtt) REVERT: e 26 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7409 (mp0) REVERT: e 63 LYS cc_start: 0.8516 (ttmt) cc_final: 0.8020 (mtpp) REVERT: e 70 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.7292 (pt0) REVERT: e 106 LYS cc_start: 0.8899 (mtpt) cc_final: 0.8567 (mtpp) REVERT: e 108 MET cc_start: 0.8372 (mmt) cc_final: 0.7367 (mmt) REVERT: e 167 MET cc_start: 0.9061 (mtm) cc_final: 0.8643 (ptp) REVERT: e 176 LEU cc_start: 0.9216 (mm) cc_final: 0.8565 (mm) REVERT: e 227 TYR cc_start: 0.8943 (m-10) cc_final: 0.7844 (m-10) REVERT: e 293 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.6809 (m-30) REVERT: e 374 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.7913 (pp) REVERT: e 429 ASN cc_start: 0.7392 (m-40) cc_final: 0.7017 (m-40) REVERT: e 483 ASP cc_start: 0.7335 (t0) cc_final: 0.7090 (t0) REVERT: e 484 SER cc_start: 0.8613 (t) cc_final: 0.7985 (p) REVERT: e 502 GLN cc_start: 0.8480 (pp30) cc_final: 0.8183 (pp30) REVERT: e 522 LYS cc_start: 0.9112 (tmtt) cc_final: 0.8825 (tmtt) REVERT: e 544 SER cc_start: 0.8346 (t) cc_final: 0.8087 (t) REVERT: f 16 LYS cc_start: 0.8500 (mmtt) cc_final: 0.8206 (mmtt) REVERT: f 56 MET cc_start: 0.8364 (tpt) cc_final: 0.7956 (tmm) REVERT: f 112 ASP cc_start: 0.7875 (m-30) cc_final: 0.7274 (m-30) REVERT: f 176 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8526 (mm) REVERT: f 288 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7155 (mt-10) REVERT: f 301 MET cc_start: 0.8923 (mmm) cc_final: 0.8689 (mmm) REVERT: f 323 MET cc_start: 0.8334 (mtm) cc_final: 0.7962 (mtp) REVERT: f 512 ASN cc_start: 0.8234 (m110) cc_final: 0.8020 (m110) REVERT: f 526 GLU cc_start: 0.8396 (tp30) cc_final: 0.8194 (tp30) REVERT: f 543 LEU cc_start: 0.8943 (tp) cc_final: 0.8449 (mt) REVERT: g 16 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8317 (mmtt) REVERT: g 106 LYS cc_start: 0.8833 (mtpt) cc_final: 0.8551 (mtpp) REVERT: g 189 ASN cc_start: 0.7438 (t0) cc_final: 0.7196 (t0) REVERT: g 275 MET cc_start: 0.8660 (mtp) cc_final: 0.8227 (mtm) REVERT: g 317 ASP cc_start: 0.8439 (p0) cc_final: 0.8143 (p0) REVERT: g 321 GLN cc_start: 0.8525 (tp-100) cc_final: 0.8246 (tt0) REVERT: g 334 GLN cc_start: 0.8741 (mm-40) cc_final: 0.8394 (mm-40) REVERT: g 341 GLN cc_start: 0.8161 (mt0) cc_final: 0.7954 (mp10) REVERT: g 388 ASP cc_start: 0.8680 (OUTLIER) cc_final: 0.8133 (t0) REVERT: g 450 ASP cc_start: 0.8328 (m-30) cc_final: 0.8024 (m-30) REVERT: g 483 ASP cc_start: 0.6927 (t0) cc_final: 0.6610 (t0) REVERT: g 502 GLN cc_start: 0.8054 (pp30) cc_final: 0.7778 (pp30) REVERT: g 512 ASN cc_start: 0.8594 (m110) cc_final: 0.8231 (m110) REVERT: g 522 LYS cc_start: 0.8966 (tmtt) cc_final: 0.8606 (tmtt) REVERT: g 535 HIS cc_start: 0.8480 (t-90) cc_final: 0.8010 (t70) REVERT: g 543 LEU cc_start: 0.8691 (tp) cc_final: 0.8403 (tp) REVERT: g 544 SER cc_start: 0.8572 (t) cc_final: 0.7737 (t) REVERT: h 16 LYS cc_start: 0.8579 (mmtp) cc_final: 0.8316 (mmtt) REVERT: h 56 MET cc_start: 0.8351 (tpt) cc_final: 0.8147 (tpt) REVERT: h 63 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8026 (mtpp) REVERT: h 70 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.7197 (pt0) REVERT: h 106 LYS cc_start: 0.8905 (mtpt) cc_final: 0.8564 (mtpp) REVERT: h 167 MET cc_start: 0.9061 (mtm) cc_final: 0.8646 (ptp) REVERT: h 176 LEU cc_start: 0.9221 (mm) cc_final: 0.8564 (mm) REVERT: h 184 ILE cc_start: 0.8103 (mm) cc_final: 0.7667 (tp) REVERT: h 227 TYR cc_start: 0.8926 (m-10) cc_final: 0.7851 (m-10) REVERT: h 285 MET cc_start: 0.8263 (mtp) cc_final: 0.7582 (mtp) REVERT: h 293 ASP cc_start: 0.7246 (OUTLIER) cc_final: 0.6814 (m-30) REVERT: h 387 MET cc_start: 0.9135 (ttp) cc_final: 0.8820 (ttt) REVERT: h 429 ASN cc_start: 0.7334 (m-40) cc_final: 0.6941 (m-40) REVERT: h 483 ASP cc_start: 0.7454 (t0) cc_final: 0.7039 (t0) REVERT: h 502 GLN cc_start: 0.8476 (pp30) cc_final: 0.8183 (pp30) REVERT: h 522 LYS cc_start: 0.9013 (tmtt) cc_final: 0.8672 (tmtt) REVERT: h 543 LEU cc_start: 0.8797 (tp) cc_final: 0.8020 (mt) REVERT: i 56 MET cc_start: 0.8360 (tpt) cc_final: 0.7965 (tmm) REVERT: i 112 ASP cc_start: 0.7847 (m-30) cc_final: 0.7322 (m-30) REVERT: i 176 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8584 (mm) REVERT: i 288 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7149 (mt-10) REVERT: i 301 MET cc_start: 0.8916 (mmm) cc_final: 0.8665 (mmm) REVERT: i 323 MET cc_start: 0.8436 (OUTLIER) cc_final: 0.8115 (mtp) REVERT: i 512 ASN cc_start: 0.8237 (m110) cc_final: 0.8016 (m110) REVERT: i 531 GLN cc_start: 0.8596 (mt0) cc_final: 0.8353 (mt0) REVERT: i 543 LEU cc_start: 0.8990 (tp) cc_final: 0.8448 (mt) REVERT: j 16 LYS cc_start: 0.8598 (mmtt) cc_final: 0.8314 (mmtt) REVERT: j 56 MET cc_start: 0.8216 (tpp) cc_final: 0.7856 (tpt) REVERT: j 106 LYS cc_start: 0.8806 (mtpt) cc_final: 0.8509 (mtpp) REVERT: j 275 MET cc_start: 0.8646 (mtp) cc_final: 0.8234 (mtm) REVERT: j 317 ASP cc_start: 0.8533 (p0) cc_final: 0.8316 (p0) REVERT: j 321 GLN cc_start: 0.8489 (tp-100) cc_final: 0.8206 (tt0) REVERT: j 341 GLN cc_start: 0.8196 (mt0) cc_final: 0.7983 (mp10) REVERT: j 388 ASP cc_start: 0.8711 (OUTLIER) cc_final: 0.8173 (t0) REVERT: j 450 ASP cc_start: 0.8374 (m-30) cc_final: 0.8071 (m-30) REVERT: j 483 ASP cc_start: 0.6966 (t0) cc_final: 0.6654 (t0) REVERT: j 502 GLN cc_start: 0.8072 (pp30) cc_final: 0.7793 (pp30) REVERT: j 512 ASN cc_start: 0.8578 (m110) cc_final: 0.8231 (m110) REVERT: k 16 LYS cc_start: 0.8541 (mmtp) cc_final: 0.8227 (mmtt) REVERT: k 26 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7412 (mp0) REVERT: k 63 LYS cc_start: 0.8509 (ttmt) cc_final: 0.8009 (mtpp) REVERT: k 70 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7377 (pt0) REVERT: k 106 LYS cc_start: 0.8900 (mtpt) cc_final: 0.8561 (mtpp) REVERT: k 108 MET cc_start: 0.7840 (mmp) cc_final: 0.7627 (mmt) REVERT: k 145 GLU cc_start: 0.8852 (pm20) cc_final: 0.8607 (pm20) REVERT: k 176 LEU cc_start: 0.9216 (mm) cc_final: 0.8561 (mm) REVERT: k 227 TYR cc_start: 0.8934 (m-10) cc_final: 0.7851 (m-10) REVERT: k 293 ASP cc_start: 0.7313 (OUTLIER) cc_final: 0.6885 (m-30) REVERT: k 429 ASN cc_start: 0.7558 (m-40) cc_final: 0.7334 (m-40) REVERT: k 447 GLU cc_start: 0.6987 (tt0) cc_final: 0.6766 (tt0) REVERT: k 502 GLN cc_start: 0.8468 (pp30) cc_final: 0.8171 (pp30) REVERT: k 522 LYS cc_start: 0.9072 (tmtt) cc_final: 0.8800 (tmtt) REVERT: k 544 SER cc_start: 0.8550 (OUTLIER) cc_final: 0.7914 (t) REVERT: l 16 LYS cc_start: 0.8497 (mmtt) cc_final: 0.8171 (mmtt) REVERT: l 56 MET cc_start: 0.8397 (tpt) cc_final: 0.8044 (tmm) REVERT: l 112 ASP cc_start: 0.7901 (m-30) cc_final: 0.7360 (m-30) REVERT: l 176 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8659 (mm) REVERT: l 288 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7221 (mt-10) REVERT: l 293 ASP cc_start: 0.7688 (OUTLIER) cc_final: 0.7349 (m-30) REVERT: l 543 LEU cc_start: 0.9006 (tp) cc_final: 0.8476 (mt) REVERT: l 552 LYS cc_start: 0.8387 (tptt) cc_final: 0.8150 (tppt) REVERT: m 17 ASP cc_start: 0.8144 (t0) cc_final: 0.7849 (t0) REVERT: m 120 TYR cc_start: 0.7365 (m-10) cc_final: 0.6776 (m-10) REVERT: m 121 GLU cc_start: 0.7488 (pt0) cc_final: 0.7185 (mt-10) REVERT: m 173 ASP cc_start: 0.8163 (m-30) cc_final: 0.7812 (m-30) REVERT: m 182 MET cc_start: 0.9098 (mmm) cc_final: 0.8821 (tpp) REVERT: n 78 LYS cc_start: 0.8413 (mmmt) cc_final: 0.7980 (mmtt) REVERT: n 82 GLU cc_start: 0.7338 (tp30) cc_final: 0.7109 (tp30) REVERT: n 173 ASP cc_start: 0.7838 (m-30) cc_final: 0.7426 (m-30) REVERT: n 183 TYR cc_start: 0.8965 (m-80) cc_final: 0.8500 (m-80) REVERT: o 39 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8605 (tp) REVERT: o 72 GLU cc_start: 0.7454 (pp20) cc_final: 0.6485 (pp20) REVERT: o 136 CYS cc_start: 0.8868 (m) cc_final: 0.8422 (m) REVERT: o 164 TYR cc_start: 0.8628 (m-80) cc_final: 0.7823 (m-80) REVERT: o 173 ASP cc_start: 0.8021 (m-30) cc_final: 0.7503 (m-30) REVERT: p 17 ASP cc_start: 0.8142 (t0) cc_final: 0.7854 (t0) REVERT: p 173 ASP cc_start: 0.8098 (m-30) cc_final: 0.7789 (m-30) REVERT: p 182 MET cc_start: 0.9119 (mmm) cc_final: 0.8836 (tpp) REVERT: q 78 LYS cc_start: 0.8376 (mmmt) cc_final: 0.7989 (mmtt) REVERT: q 82 GLU cc_start: 0.7446 (tp30) cc_final: 0.7159 (tp30) REVERT: q 173 ASP cc_start: 0.7817 (m-30) cc_final: 0.7444 (m-30) REVERT: q 183 TYR cc_start: 0.8941 (m-80) cc_final: 0.8453 (m-80) REVERT: r 39 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8472 (tp) REVERT: r 62 PHE cc_start: 0.8335 (m-80) cc_final: 0.7867 (m-80) REVERT: r 72 GLU cc_start: 0.7474 (pp20) cc_final: 0.6554 (pp20) REVERT: r 102 ARG cc_start: 0.8029 (mtm-85) cc_final: 0.7816 (mtp85) REVERT: r 136 CYS cc_start: 0.8885 (m) cc_final: 0.8414 (m) REVERT: r 164 TYR cc_start: 0.8549 (m-80) cc_final: 0.7807 (m-80) REVERT: r 173 ASP cc_start: 0.8000 (m-30) cc_final: 0.7489 (m-30) REVERT: s 17 ASP cc_start: 0.8139 (t0) cc_final: 0.7842 (t0) REVERT: s 173 ASP cc_start: 0.8160 (m-30) cc_final: 0.7822 (m-30) REVERT: s 182 MET cc_start: 0.9111 (mmm) cc_final: 0.8826 (tpp) REVERT: s 184 SER cc_start: 0.8417 (t) cc_final: 0.8104 (t) REVERT: t 78 LYS cc_start: 0.8399 (mmmt) cc_final: 0.8007 (mmtt) REVERT: t 170 LEU cc_start: 0.8825 (mt) cc_final: 0.8554 (mm) REVERT: t 173 ASP cc_start: 0.7790 (m-30) cc_final: 0.7368 (m-30) REVERT: t 183 TYR cc_start: 0.8911 (m-80) cc_final: 0.8444 (m-80) REVERT: u 39 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8574 (tp) REVERT: u 62 PHE cc_start: 0.8404 (m-80) cc_final: 0.7950 (m-80) REVERT: u 72 GLU cc_start: 0.7477 (pp20) cc_final: 0.6575 (pp20) REVERT: u 136 CYS cc_start: 0.8845 (m) cc_final: 0.8276 (m) REVERT: u 150 GLU cc_start: 0.7323 (pp20) cc_final: 0.7043 (pp20) REVERT: u 164 TYR cc_start: 0.8570 (m-80) cc_final: 0.7823 (m-80) REVERT: u 173 ASP cc_start: 0.8008 (m-30) cc_final: 0.7493 (m-30) REVERT: v 17 ASP cc_start: 0.8134 (t0) cc_final: 0.7868 (t0) REVERT: v 120 TYR cc_start: 0.7210 (m-10) cc_final: 0.6805 (m-10) REVERT: v 121 GLU cc_start: 0.7485 (pt0) cc_final: 0.7190 (mt-10) REVERT: v 173 ASP cc_start: 0.8132 (m-30) cc_final: 0.7781 (m-30) REVERT: v 182 MET cc_start: 0.9163 (mmm) cc_final: 0.8893 (tpp) REVERT: w 82 GLU cc_start: 0.7454 (tp30) cc_final: 0.7168 (tp30) REVERT: w 173 ASP cc_start: 0.7865 (m-30) cc_final: 0.7471 (m-30) REVERT: w 183 TYR cc_start: 0.8897 (m-80) cc_final: 0.8353 (m-80) REVERT: x 39 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8541 (tp) REVERT: x 72 GLU cc_start: 0.7427 (pp20) cc_final: 0.6507 (pp20) REVERT: x 136 CYS cc_start: 0.8855 (m) cc_final: 0.8407 (m) REVERT: x 164 TYR cc_start: 0.8637 (m-80) cc_final: 0.7966 (m-80) REVERT: x 173 ASP cc_start: 0.8008 (m-30) cc_final: 0.7489 (m-30) REVERT: A 48 GLN cc_start: 0.8801 (tm-30) cc_final: 0.8288 (tm-30) REVERT: A 58 LYS cc_start: 0.8899 (mttt) cc_final: 0.8674 (mtmt) REVERT: A 126 PHE cc_start: 0.7485 (t80) cc_final: 0.7167 (t80) REVERT: A 169 GLU cc_start: 0.8441 (tt0) cc_final: 0.8010 (tp30) REVERT: B 15 ASP cc_start: 0.7900 (m-30) cc_final: 0.7632 (m-30) REVERT: B 32 MET cc_start: 0.7683 (ttp) cc_final: 0.7230 (ttp) REVERT: B 48 GLN cc_start: 0.8805 (tm-30) cc_final: 0.7981 (tm-30) REVERT: B 196 ARG cc_start: 0.7754 (ttp-110) cc_final: 0.7379 (ttp-110) REVERT: B 232 ARG cc_start: 0.7820 (ptm-80) cc_final: 0.7458 (ptm-80) REVERT: C 2 ASP cc_start: 0.7851 (t0) cc_final: 0.7636 (t0) REVERT: C 48 GLN cc_start: 0.8543 (tm-30) cc_final: 0.8011 (tm-30) REVERT: C 58 LYS cc_start: 0.8722 (mttt) cc_final: 0.8406 (mtmt) REVERT: C 126 PHE cc_start: 0.7110 (t80) cc_final: 0.6388 (t80) REVERT: C 167 GLU cc_start: 0.8399 (tp30) cc_final: 0.7988 (tp30) REVERT: D 39 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7868 (mm-30) REVERT: D 48 GLN cc_start: 0.8899 (tm-30) cc_final: 0.8216 (tm-30) REVERT: D 169 GLU cc_start: 0.8414 (tt0) cc_final: 0.7945 (tp30) REVERT: E 15 ASP cc_start: 0.7865 (m-30) cc_final: 0.7600 (m-30) REVERT: E 32 MET cc_start: 0.7876 (ttp) cc_final: 0.7496 (ttp) REVERT: E 48 GLN cc_start: 0.8694 (tm-30) cc_final: 0.7905 (tm-30) REVERT: E 93 ASP cc_start: 0.8248 (m-30) cc_final: 0.7940 (m-30) REVERT: E 196 ARG cc_start: 0.7762 (ttp-110) cc_final: 0.7405 (ttp-110) REVERT: E 232 ARG cc_start: 0.7865 (ptm-80) cc_final: 0.7499 (ptm-80) REVERT: F 48 GLN cc_start: 0.8572 (tm-30) cc_final: 0.8078 (tm-30) REVERT: F 53 GLU cc_start: 0.7984 (tt0) cc_final: 0.7749 (tt0) REVERT: F 58 LYS cc_start: 0.8630 (mttt) cc_final: 0.8327 (mtmt) REVERT: F 76 GLU cc_start: 0.8376 (tt0) cc_final: 0.7811 (tp30) REVERT: F 103 LEU cc_start: 0.8920 (tp) cc_final: 0.8708 (tp) REVERT: F 126 PHE cc_start: 0.7153 (t80) cc_final: 0.6462 (t80) REVERT: F 167 GLU cc_start: 0.8437 (tp30) cc_final: 0.7883 (tp30) REVERT: F 231 VAL cc_start: 0.9010 (t) cc_final: 0.8659 (p) REVERT: G 39 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7715 (mm-30) REVERT: G 48 GLN cc_start: 0.8873 (tm-30) cc_final: 0.8178 (tm-30) REVERT: G 126 PHE cc_start: 0.7465 (t80) cc_final: 0.7172 (t80) REVERT: G 169 GLU cc_start: 0.8398 (tt0) cc_final: 0.7931 (tp30) REVERT: G 232 ARG cc_start: 0.7617 (ptm-80) cc_final: 0.7282 (ptm-80) REVERT: H 15 ASP cc_start: 0.7913 (m-30) cc_final: 0.7640 (m-30) REVERT: H 32 MET cc_start: 0.7699 (ttp) cc_final: 0.7172 (ttp) REVERT: H 48 GLN cc_start: 0.8723 (tm-30) cc_final: 0.7900 (tm-30) REVERT: H 126 PHE cc_start: 0.7452 (t80) cc_final: 0.7248 (t80) REVERT: H 196 ARG cc_start: 0.7614 (ttp-110) cc_final: 0.7367 (ttp-110) REVERT: I 48 GLN cc_start: 0.8446 (tm-30) cc_final: 0.7859 (tm-30) REVERT: I 58 LYS cc_start: 0.8658 (mttt) cc_final: 0.8351 (mtmt) REVERT: I 76 GLU cc_start: 0.8390 (tt0) cc_final: 0.7782 (tp30) REVERT: I 126 PHE cc_start: 0.7166 (t80) cc_final: 0.6468 (t80) REVERT: I 174 GLN cc_start: 0.8779 (mp10) cc_final: 0.8562 (mp10) REVERT: I 177 VAL cc_start: 0.9264 (t) cc_final: 0.9033 (m) REVERT: I 231 VAL cc_start: 0.9058 (t) cc_final: 0.8724 (p) REVERT: J 39 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7887 (mm-30) REVERT: J 48 GLN cc_start: 0.8826 (tm-30) cc_final: 0.8283 (tm-30) REVERT: J 66 MET cc_start: 0.8650 (mtm) cc_final: 0.8273 (mtm) REVERT: J 126 PHE cc_start: 0.7404 (t80) cc_final: 0.7145 (t80) REVERT: J 169 GLU cc_start: 0.8388 (tt0) cc_final: 0.7953 (tp30) REVERT: K 15 ASP cc_start: 0.7966 (m-30) cc_final: 0.7702 (m-30) REVERT: K 32 MET cc_start: 0.7872 (ttp) cc_final: 0.7383 (ttp) REVERT: K 48 GLN cc_start: 0.8780 (tm-30) cc_final: 0.7944 (tm-30) REVERT: K 59 MET cc_start: 0.8122 (ttt) cc_final: 0.7916 (ttt) REVERT: K 170 LYS cc_start: 0.9112 (ttmt) cc_final: 0.8672 (tptm) REVERT: K 196 ARG cc_start: 0.7786 (ttp-110) cc_final: 0.7438 (ttp-110) REVERT: L 15 ASP cc_start: 0.8031 (m-30) cc_final: 0.7763 (m-30) REVERT: L 48 GLN cc_start: 0.8466 (tm-30) cc_final: 0.7940 (tm-30) REVERT: L 58 LYS cc_start: 0.8826 (mttt) cc_final: 0.8575 (mtmt) REVERT: L 76 GLU cc_start: 0.8387 (tt0) cc_final: 0.7796 (tp30) REVERT: L 126 PHE cc_start: 0.7133 (t80) cc_final: 0.6419 (t80) REVERT: L 167 GLU cc_start: 0.8470 (tp30) cc_final: 0.8080 (tp30) REVERT: L 189 VAL cc_start: 0.8142 (t) cc_final: 0.7861 (p) REVERT: L 231 VAL cc_start: 0.9094 (t) cc_final: 0.8747 (p) outliers start: 336 outliers final: 227 residues processed: 2381 average time/residue: 0.8725 time to fit residues: 3564.3960 Evaluate side-chains 2393 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 2139 time to evaluate : 8.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 330 SER Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 400 CYS Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain b residue 489 ASP Chi-restraints excluded: chain b residue 518 LEU Chi-restraints excluded: chain b residue 544 SER Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 275 MET Chi-restraints excluded: chain c residue 374 LEU Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 475 VAL Chi-restraints excluded: chain c residue 489 ASP Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 400 CYS Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 70 GLU Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 489 ASP Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 374 LEU Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 489 ASP Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 400 CYS Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain g residue 500 LEU Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 138 GLU Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 489 ASP Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 275 MET Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 374 LEU Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain i residue 489 ASP Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 400 CYS Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 138 GLU Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 489 ASP Chi-restraints excluded: chain k residue 518 LEU Chi-restraints excluded: chain k residue 544 SER Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 293 ASP Chi-restraints excluded: chain l residue 374 LEU Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 475 VAL Chi-restraints excluded: chain l residue 489 ASP Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain m residue 150 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain o residue 120 TYR Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 150 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain r residue 124 ARG Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain s residue 150 GLU Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 39 LEU Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain u residue 120 TYR Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 150 GLU Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 84 CYS Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 84 CYS Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 84 CYS Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 21 ASN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 56 ARG Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain H residue 54 GLN Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 229 ASP Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 54 GLN Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 229 ASP Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1119 optimal weight: 0.0980 chunk 130 optimal weight: 3.9990 chunk 661 optimal weight: 2.9990 chunk 847 optimal weight: 0.9990 chunk 656 optimal weight: 2.9990 chunk 977 optimal weight: 3.9990 chunk 648 optimal weight: 0.5980 chunk 1156 optimal weight: 0.8980 chunk 723 optimal weight: 3.9990 chunk 705 optimal weight: 1.9990 chunk 533 optimal weight: 2.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 535 HIS c 207 ASN c 341 GLN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 495 GLN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 535 HIS f 207 ASN f 221 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 495 GLN i 207 ASN i 221 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN j 535 HIS k 535 HIS l 207 ASN l 221 ASN l 326 GLN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 22 ASN o 22 ASN p 22 ASN r 22 ASN t 22 ASN v 22 ASN x 22 ASN A 54 GLN ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 174 GLN B 54 GLN C 54 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 54 GLN ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 174 GLN H 54 GLN I 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 99480 Z= 0.225 Angle : 0.543 11.800 134088 Z= 0.284 Chirality : 0.041 0.215 15420 Planarity : 0.003 0.059 17340 Dihedral : 4.513 29.892 13008 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.64 % Favored : 93.36 % Rotamer: Outliers : 3.44 % Allowed : 19.48 % Favored : 77.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.08), residues: 12108 helix: 2.17 (0.07), residues: 6240 sheet: -0.69 (0.13), residues: 1656 loop : -1.76 (0.09), residues: 4212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP D 198 HIS 0.005 0.001 HIS H 234 PHE 0.024 0.001 PHE w 108 TYR 0.036 0.001 TYR v 120 ARG 0.014 0.001 ARG o 53 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2552 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2175 time to evaluate : 8.747 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8234 (mmtt) REVERT: a 56 MET cc_start: 0.8003 (tpt) cc_final: 0.7709 (tpp) REVERT: a 106 LYS cc_start: 0.8848 (mtpt) cc_final: 0.8551 (mtpp) REVERT: a 272 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8259 (mm-30) REVERT: a 313 ASN cc_start: 0.8435 (m-40) cc_final: 0.7576 (t0) REVERT: a 321 GLN cc_start: 0.8532 (tp-100) cc_final: 0.8269 (tt0) REVERT: a 483 ASP cc_start: 0.6850 (t0) cc_final: 0.6539 (t0) REVERT: a 502 GLN cc_start: 0.8079 (pp30) cc_final: 0.7801 (pp30) REVERT: a 512 ASN cc_start: 0.8597 (m110) cc_final: 0.8230 (m110) REVERT: a 522 LYS cc_start: 0.8975 (tmtt) cc_final: 0.8648 (tmtt) REVERT: a 535 HIS cc_start: 0.8478 (t-90) cc_final: 0.7996 (t70) REVERT: b 16 LYS cc_start: 0.8576 (mmtp) cc_final: 0.8283 (mmtt) REVERT: b 26 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7424 (mp0) REVERT: b 63 LYS cc_start: 0.8587 (ttmt) cc_final: 0.7964 (mtpp) REVERT: b 70 GLU cc_start: 0.7706 (OUTLIER) cc_final: 0.7498 (pt0) REVERT: b 106 LYS cc_start: 0.8894 (mtpt) cc_final: 0.8540 (mtpp) REVERT: b 108 MET cc_start: 0.8361 (mmt) cc_final: 0.7707 (mmt) REVERT: b 176 LEU cc_start: 0.9240 (mm) cc_final: 0.8585 (mm) REVERT: b 189 ASN cc_start: 0.7981 (t0) cc_final: 0.7686 (t0) REVERT: b 227 TYR cc_start: 0.8950 (m-10) cc_final: 0.7855 (m-10) REVERT: b 293 ASP cc_start: 0.7310 (OUTLIER) cc_final: 0.6914 (m-30) REVERT: b 429 ASN cc_start: 0.7542 (m-40) cc_final: 0.7333 (m-40) REVERT: b 483 ASP cc_start: 0.7360 (t0) cc_final: 0.7128 (t0) REVERT: b 484 SER cc_start: 0.8611 (t) cc_final: 0.8032 (p) REVERT: b 502 GLN cc_start: 0.8501 (pp30) cc_final: 0.8203 (pp30) REVERT: b 522 LYS cc_start: 0.9037 (tmtt) cc_final: 0.8733 (tmtt) REVERT: b 539 GLU cc_start: 0.8471 (mm-30) cc_final: 0.7662 (tp30) REVERT: c 16 LYS cc_start: 0.8501 (mmtt) cc_final: 0.8187 (mmtt) REVERT: c 56 MET cc_start: 0.8448 (tpt) cc_final: 0.8054 (tmm) REVERT: c 112 ASP cc_start: 0.7934 (m-30) cc_final: 0.7284 (m-30) REVERT: c 176 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8606 (mm) REVERT: c 213 TYR cc_start: 0.8823 (m-80) cc_final: 0.8547 (m-80) REVERT: c 288 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7102 (mt-10) REVERT: c 305 ASN cc_start: 0.9095 (OUTLIER) cc_final: 0.8536 (p0) REVERT: c 512 ASN cc_start: 0.8040 (m110) cc_final: 0.7793 (m110) REVERT: c 543 LEU cc_start: 0.8949 (tp) cc_final: 0.8391 (mt) REVERT: d 16 LYS cc_start: 0.8640 (mmtt) cc_final: 0.8309 (mmtt) REVERT: d 56 MET cc_start: 0.8062 (tpt) cc_final: 0.7776 (tpp) REVERT: d 106 LYS cc_start: 0.8895 (mtpt) cc_final: 0.8667 (mtpp) REVERT: d 275 MET cc_start: 0.8628 (mtp) cc_final: 0.8248 (mtm) REVERT: d 301 MET cc_start: 0.9002 (OUTLIER) cc_final: 0.8645 (mmp) REVERT: d 313 ASN cc_start: 0.8476 (m-40) cc_final: 0.7626 (t0) REVERT: d 317 ASP cc_start: 0.8541 (p0) cc_final: 0.8305 (p0) REVERT: d 321 GLN cc_start: 0.8538 (tp-100) cc_final: 0.8269 (tt0) REVERT: d 388 ASP cc_start: 0.8687 (OUTLIER) cc_final: 0.8266 (t0) REVERT: d 450 ASP cc_start: 0.8372 (m-30) cc_final: 0.8100 (m-30) REVERT: d 483 ASP cc_start: 0.6981 (t0) cc_final: 0.6665 (t0) REVERT: d 512 ASN cc_start: 0.8604 (m110) cc_final: 0.8236 (m110) REVERT: d 522 LYS cc_start: 0.8990 (tmtt) cc_final: 0.8650 (tmtt) REVERT: d 535 HIS cc_start: 0.8464 (t-90) cc_final: 0.8006 (t70) REVERT: e 16 LYS cc_start: 0.8582 (mmtp) cc_final: 0.8285 (mmtt) REVERT: e 26 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7424 (mp0) REVERT: e 63 LYS cc_start: 0.8572 (ttmt) cc_final: 0.7967 (mtpp) REVERT: e 106 LYS cc_start: 0.8910 (mtpt) cc_final: 0.8556 (mtpp) REVERT: e 108 MET cc_start: 0.8393 (mmt) cc_final: 0.7369 (mmt) REVERT: e 167 MET cc_start: 0.9200 (mtm) cc_final: 0.8739 (ptp) REVERT: e 176 LEU cc_start: 0.9230 (mm) cc_final: 0.8568 (mm) REVERT: e 189 ASN cc_start: 0.7984 (t0) cc_final: 0.7705 (t0) REVERT: e 227 TYR cc_start: 0.8956 (m-10) cc_final: 0.7852 (m-10) REVERT: e 293 ASP cc_start: 0.7318 (OUTLIER) cc_final: 0.6887 (m-30) REVERT: e 344 ARG cc_start: 0.8233 (mtp-110) cc_final: 0.8002 (mtp-110) REVERT: e 374 LEU cc_start: 0.8230 (OUTLIER) cc_final: 0.8023 (pp) REVERT: e 429 ASN cc_start: 0.7403 (m-40) cc_final: 0.7039 (m-40) REVERT: e 483 ASP cc_start: 0.7366 (t0) cc_final: 0.7111 (t0) REVERT: e 484 SER cc_start: 0.8634 (t) cc_final: 0.8033 (p) REVERT: e 502 GLN cc_start: 0.8509 (pp30) cc_final: 0.8210 (pp30) REVERT: e 522 LYS cc_start: 0.9071 (tmtt) cc_final: 0.8794 (tmtt) REVERT: e 544 SER cc_start: 0.8369 (t) cc_final: 0.8098 (t) REVERT: f 16 LYS cc_start: 0.8510 (mmtt) cc_final: 0.8194 (mmtt) REVERT: f 56 MET cc_start: 0.8323 (tpt) cc_final: 0.7961 (tmm) REVERT: f 112 ASP cc_start: 0.7857 (m-30) cc_final: 0.7233 (m-30) REVERT: f 176 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8515 (mm) REVERT: f 288 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7167 (mt-10) REVERT: f 293 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.7373 (m-30) REVERT: f 305 ASN cc_start: 0.9087 (OUTLIER) cc_final: 0.8521 (p0) REVERT: f 512 ASN cc_start: 0.8081 (m110) cc_final: 0.7840 (m110) REVERT: f 526 GLU cc_start: 0.8347 (tp30) cc_final: 0.8142 (tp30) REVERT: f 543 LEU cc_start: 0.8952 (tp) cc_final: 0.8455 (mt) REVERT: g 16 LYS cc_start: 0.8593 (mmtt) cc_final: 0.8312 (mmtt) REVERT: g 189 ASN cc_start: 0.7777 (t0) cc_final: 0.7524 (t0) REVERT: g 275 MET cc_start: 0.8632 (mtp) cc_final: 0.8197 (mtm) REVERT: g 301 MET cc_start: 0.8999 (OUTLIER) cc_final: 0.8661 (mmp) REVERT: g 317 ASP cc_start: 0.8460 (p0) cc_final: 0.8178 (p0) REVERT: g 321 GLN cc_start: 0.8539 (tp-100) cc_final: 0.8275 (tt0) REVERT: g 334 GLN cc_start: 0.8752 (mm-40) cc_final: 0.8411 (mm-40) REVERT: g 388 ASP cc_start: 0.8668 (OUTLIER) cc_final: 0.8132 (t0) REVERT: g 450 ASP cc_start: 0.8333 (m-30) cc_final: 0.8046 (m-30) REVERT: g 483 ASP cc_start: 0.6940 (t0) cc_final: 0.6629 (t0) REVERT: g 502 GLN cc_start: 0.8081 (pp30) cc_final: 0.7811 (pp30) REVERT: g 512 ASN cc_start: 0.8619 (m110) cc_final: 0.8263 (m110) REVERT: g 535 HIS cc_start: 0.8485 (t-90) cc_final: 0.8015 (t70) REVERT: g 543 LEU cc_start: 0.8694 (tp) cc_final: 0.8425 (tp) REVERT: h 16 LYS cc_start: 0.8593 (mmtp) cc_final: 0.8338 (mmtt) REVERT: h 56 MET cc_start: 0.8355 (tpt) cc_final: 0.8146 (tpt) REVERT: h 63 LYS cc_start: 0.8604 (ttmt) cc_final: 0.8005 (mtpp) REVERT: h 70 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.6993 (pt0) REVERT: h 106 LYS cc_start: 0.8934 (mtpt) cc_final: 0.8579 (mtpp) REVERT: h 167 MET cc_start: 0.9152 (mtm) cc_final: 0.8705 (ptp) REVERT: h 176 LEU cc_start: 0.9233 (mm) cc_final: 0.8578 (mm) REVERT: h 184 ILE cc_start: 0.8145 (mm) cc_final: 0.7708 (tp) REVERT: h 189 ASN cc_start: 0.7862 (t0) cc_final: 0.7546 (t0) REVERT: h 227 TYR cc_start: 0.8940 (m-10) cc_final: 0.7858 (m-10) REVERT: h 285 MET cc_start: 0.8298 (mtp) cc_final: 0.7983 (mtp) REVERT: h 293 ASP cc_start: 0.7290 (OUTLIER) cc_final: 0.6874 (m-30) REVERT: h 429 ASN cc_start: 0.7386 (m-40) cc_final: 0.7021 (m-40) REVERT: h 483 ASP cc_start: 0.7527 (t0) cc_final: 0.7236 (t0) REVERT: h 502 GLN cc_start: 0.8506 (pp30) cc_final: 0.8209 (pp30) REVERT: h 522 LYS cc_start: 0.9015 (tmtt) cc_final: 0.8661 (tmtt) REVERT: i 16 LYS cc_start: 0.8482 (mmtt) cc_final: 0.8163 (mmtt) REVERT: i 56 MET cc_start: 0.8388 (tpt) cc_final: 0.7983 (tmm) REVERT: i 112 ASP cc_start: 0.7823 (m-30) cc_final: 0.7211 (m-30) REVERT: i 176 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8581 (mm) REVERT: i 288 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7113 (mt-10) REVERT: i 293 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.7387 (m-30) REVERT: i 305 ASN cc_start: 0.9085 (OUTLIER) cc_final: 0.8505 (p0) REVERT: i 512 ASN cc_start: 0.8075 (m110) cc_final: 0.7833 (m110) REVERT: i 531 GLN cc_start: 0.8601 (mt0) cc_final: 0.8362 (mt0) REVERT: i 543 LEU cc_start: 0.9003 (tp) cc_final: 0.8454 (mt) REVERT: j 16 LYS cc_start: 0.8625 (mmtt) cc_final: 0.8290 (mmtt) REVERT: j 56 MET cc_start: 0.8220 (tpp) cc_final: 0.7841 (mmm) REVERT: j 106 LYS cc_start: 0.8892 (mtpt) cc_final: 0.8656 (mtpp) REVERT: j 275 MET cc_start: 0.8651 (mtp) cc_final: 0.8228 (mtm) REVERT: j 313 ASN cc_start: 0.8459 (m-40) cc_final: 0.7611 (t0) REVERT: j 317 ASP cc_start: 0.8561 (p0) cc_final: 0.8332 (p0) REVERT: j 321 GLN cc_start: 0.8525 (tp-100) cc_final: 0.8260 (tt0) REVERT: j 388 ASP cc_start: 0.8692 (OUTLIER) cc_final: 0.8250 (t0) REVERT: j 450 ASP cc_start: 0.8354 (m-30) cc_final: 0.8061 (m-30) REVERT: j 483 ASP cc_start: 0.6976 (t0) cc_final: 0.6663 (t0) REVERT: j 502 GLN cc_start: 0.8092 (pp30) cc_final: 0.7822 (pp30) REVERT: j 512 ASN cc_start: 0.8604 (m110) cc_final: 0.8238 (m110) REVERT: k 16 LYS cc_start: 0.8571 (mmtp) cc_final: 0.8256 (mmtt) REVERT: k 26 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7417 (mp0) REVERT: k 63 LYS cc_start: 0.8539 (ttmt) cc_final: 0.7939 (mtpp) REVERT: k 70 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7285 (pt0) REVERT: k 106 LYS cc_start: 0.8911 (mtpt) cc_final: 0.8564 (mtpp) REVERT: k 108 MET cc_start: 0.7783 (mmp) cc_final: 0.7409 (mmt) REVERT: k 145 GLU cc_start: 0.8855 (pm20) cc_final: 0.8611 (pm20) REVERT: k 176 LEU cc_start: 0.9228 (mm) cc_final: 0.8576 (mm) REVERT: k 227 TYR cc_start: 0.8944 (m-10) cc_final: 0.7857 (m-10) REVERT: k 285 MET cc_start: 0.8256 (mtp) cc_final: 0.7990 (mtp) REVERT: k 293 ASP cc_start: 0.7343 (OUTLIER) cc_final: 0.6921 (m-30) REVERT: k 429 ASN cc_start: 0.7571 (m-40) cc_final: 0.7347 (m-40) REVERT: k 447 GLU cc_start: 0.7054 (tt0) cc_final: 0.6823 (tt0) REVERT: k 502 GLN cc_start: 0.8495 (pp30) cc_final: 0.8198 (pp30) REVERT: k 522 LYS cc_start: 0.9081 (tmtt) cc_final: 0.8782 (tmtt) REVERT: l 16 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8190 (mmtt) REVERT: l 56 MET cc_start: 0.8355 (tpt) cc_final: 0.7978 (tmm) REVERT: l 112 ASP cc_start: 0.7853 (m-30) cc_final: 0.7242 (m-30) REVERT: l 176 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8589 (mm) REVERT: l 288 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7179 (mt-10) REVERT: l 293 ASP cc_start: 0.7728 (OUTLIER) cc_final: 0.7382 (m-30) REVERT: l 305 ASN cc_start: 0.9142 (OUTLIER) cc_final: 0.8563 (p0) REVERT: l 543 LEU cc_start: 0.9011 (tp) cc_final: 0.8457 (mt) REVERT: l 552 LYS cc_start: 0.8389 (tptt) cc_final: 0.8153 (tppt) REVERT: m 17 ASP cc_start: 0.8177 (t0) cc_final: 0.7902 (t0) REVERT: m 121 GLU cc_start: 0.7446 (pt0) cc_final: 0.7216 (mt-10) REVERT: m 173 ASP cc_start: 0.8198 (m-30) cc_final: 0.7854 (m-30) REVERT: n 78 LYS cc_start: 0.8479 (mmmt) cc_final: 0.8059 (mmtt) REVERT: n 94 LEU cc_start: 0.8076 (tp) cc_final: 0.7837 (tp) REVERT: n 173 ASP cc_start: 0.7792 (m-30) cc_final: 0.7424 (m-30) REVERT: n 183 TYR cc_start: 0.8941 (m-80) cc_final: 0.8456 (m-80) REVERT: o 136 CYS cc_start: 0.8871 (m) cc_final: 0.8476 (m) REVERT: o 164 TYR cc_start: 0.8663 (m-80) cc_final: 0.7936 (m-80) REVERT: o 173 ASP cc_start: 0.7981 (m-30) cc_final: 0.7489 (m-30) REVERT: p 17 ASP cc_start: 0.8187 (t0) cc_final: 0.7914 (t0) REVERT: p 173 ASP cc_start: 0.8161 (m-30) cc_final: 0.7837 (m-30) REVERT: q 78 LYS cc_start: 0.8473 (mmmt) cc_final: 0.8059 (mmtt) REVERT: q 173 ASP cc_start: 0.7812 (m-30) cc_final: 0.7446 (m-30) REVERT: q 183 TYR cc_start: 0.8930 (m-80) cc_final: 0.8454 (m-80) REVERT: r 62 PHE cc_start: 0.8435 (m-80) cc_final: 0.7827 (m-80) REVERT: r 72 GLU cc_start: 0.7531 (pp20) cc_final: 0.6603 (pp20) REVERT: r 102 ARG cc_start: 0.8063 (mtm-85) cc_final: 0.7835 (mtp85) REVERT: r 114 GLU cc_start: 0.8033 (tt0) cc_final: 0.7743 (tt0) REVERT: r 136 CYS cc_start: 0.8849 (m) cc_final: 0.8434 (m) REVERT: r 164 TYR cc_start: 0.8577 (m-80) cc_final: 0.7809 (m-80) REVERT: r 173 ASP cc_start: 0.7909 (m-30) cc_final: 0.7464 (m-30) REVERT: s 17 ASP cc_start: 0.8179 (t0) cc_final: 0.7902 (t0) REVERT: s 173 ASP cc_start: 0.8193 (m-30) cc_final: 0.7793 (m-30) REVERT: s 184 SER cc_start: 0.8440 (t) cc_final: 0.8127 (t) REVERT: t 78 LYS cc_start: 0.8484 (mmmt) cc_final: 0.8071 (mmtt) REVERT: t 170 LEU cc_start: 0.8839 (mt) cc_final: 0.8569 (mm) REVERT: t 173 ASP cc_start: 0.7791 (m-30) cc_final: 0.7373 (m-30) REVERT: t 183 TYR cc_start: 0.8952 (m-80) cc_final: 0.8491 (m-80) REVERT: u 150 GLU cc_start: 0.7364 (pp20) cc_final: 0.7017 (pp20) REVERT: u 164 TYR cc_start: 0.8588 (m-80) cc_final: 0.7837 (m-80) REVERT: u 173 ASP cc_start: 0.7920 (m-30) cc_final: 0.7472 (m-30) REVERT: v 17 ASP cc_start: 0.8175 (t0) cc_final: 0.7909 (t0) REVERT: v 121 GLU cc_start: 0.7431 (pt0) cc_final: 0.7216 (mt-10) REVERT: v 173 ASP cc_start: 0.8152 (m-30) cc_final: 0.7887 (m-30) REVERT: v 182 MET cc_start: 0.9115 (mmm) cc_final: 0.8791 (tpp) REVERT: w 78 LYS cc_start: 0.8424 (mmmt) cc_final: 0.8022 (mmtt) REVERT: w 82 GLU cc_start: 0.7539 (tp30) cc_final: 0.7216 (tp30) REVERT: w 173 ASP cc_start: 0.7866 (m-30) cc_final: 0.7500 (m-30) REVERT: w 183 TYR cc_start: 0.8922 (m-80) cc_final: 0.8391 (m-80) REVERT: x 72 GLU cc_start: 0.7498 (pp20) cc_final: 0.6571 (pp20) REVERT: x 114 GLU cc_start: 0.8073 (tt0) cc_final: 0.7794 (tt0) REVERT: x 136 CYS cc_start: 0.8867 (m) cc_final: 0.8468 (m) REVERT: x 164 TYR cc_start: 0.8658 (m-80) cc_final: 0.8000 (m-80) REVERT: x 173 ASP cc_start: 0.7920 (m-30) cc_final: 0.7487 (m-30) REVERT: A 48 GLN cc_start: 0.8814 (tm-30) cc_final: 0.8178 (tm-30) REVERT: A 58 LYS cc_start: 0.8914 (mttt) cc_final: 0.8684 (mtmt) REVERT: A 126 PHE cc_start: 0.7481 (t80) cc_final: 0.7173 (t80) REVERT: A 169 GLU cc_start: 0.8392 (tt0) cc_final: 0.8033 (tp30) REVERT: B 1 MET cc_start: 0.8717 (ttp) cc_final: 0.8455 (ppp) REVERT: B 15 ASP cc_start: 0.7954 (m-30) cc_final: 0.7694 (m-30) REVERT: B 32 MET cc_start: 0.7983 (ttp) cc_final: 0.7525 (ttp) REVERT: B 48 GLN cc_start: 0.8791 (tm-30) cc_final: 0.7954 (tm-30) REVERT: B 196 ARG cc_start: 0.7733 (ttp-110) cc_final: 0.7504 (ttp-110) REVERT: B 232 ARG cc_start: 0.7813 (ptm-80) cc_final: 0.7278 (ptm-80) REVERT: C 48 GLN cc_start: 0.8490 (tm-30) cc_final: 0.8038 (tm-30) REVERT: C 58 LYS cc_start: 0.8843 (mttt) cc_final: 0.8563 (mtmt) REVERT: C 67 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7742 (mt0) REVERT: C 126 PHE cc_start: 0.7133 (t80) cc_final: 0.6466 (t80) REVERT: C 167 GLU cc_start: 0.8318 (tp30) cc_final: 0.7906 (tp30) REVERT: C 174 GLN cc_start: 0.8785 (mp10) cc_final: 0.8538 (mp10) REVERT: D 39 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7844 (mm-30) REVERT: D 48 GLN cc_start: 0.8933 (tm-30) cc_final: 0.8247 (tm-30) REVERT: D 169 GLU cc_start: 0.8381 (tt0) cc_final: 0.7971 (tp30) REVERT: E 15 ASP cc_start: 0.7905 (m-30) cc_final: 0.7646 (m-30) REVERT: E 32 MET cc_start: 0.7661 (ttp) cc_final: 0.7209 (ttp) REVERT: E 48 GLN cc_start: 0.8745 (tm-30) cc_final: 0.7918 (tm-30) REVERT: E 93 ASP cc_start: 0.8251 (m-30) cc_final: 0.7960 (m-30) REVERT: E 196 ARG cc_start: 0.7728 (ttp-110) cc_final: 0.7345 (ttp-110) REVERT: E 232 ARG cc_start: 0.7853 (ptm-80) cc_final: 0.7315 (ptm-80) REVERT: F 48 GLN cc_start: 0.8551 (tm-30) cc_final: 0.8100 (tm-30) REVERT: F 58 LYS cc_start: 0.8828 (mttt) cc_final: 0.8561 (mtmt) REVERT: F 76 GLU cc_start: 0.8386 (tt0) cc_final: 0.7832 (tp30) REVERT: F 126 PHE cc_start: 0.7171 (t80) cc_final: 0.6537 (t80) REVERT: F 167 GLU cc_start: 0.8415 (tp30) cc_final: 0.7914 (tp30) REVERT: F 174 GLN cc_start: 0.8771 (mp10) cc_final: 0.8514 (mp10) REVERT: F 177 VAL cc_start: 0.9257 (t) cc_final: 0.9045 (m) REVERT: G 39 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7724 (mm-30) REVERT: G 48 GLN cc_start: 0.8906 (tm-30) cc_final: 0.8202 (tm-30) REVERT: G 126 PHE cc_start: 0.7488 (t80) cc_final: 0.7234 (t80) REVERT: G 169 GLU cc_start: 0.8395 (tt0) cc_final: 0.8016 (tp30) REVERT: G 232 ARG cc_start: 0.7646 (ptm-80) cc_final: 0.7302 (ptm-80) REVERT: H 15 ASP cc_start: 0.7968 (m-30) cc_final: 0.7703 (m-30) REVERT: H 32 MET cc_start: 0.8034 (ttp) cc_final: 0.7517 (ttp) REVERT: H 48 GLN cc_start: 0.8784 (tm-30) cc_final: 0.7954 (tm-30) REVERT: I 48 GLN cc_start: 0.8338 (tm-30) cc_final: 0.7803 (tm-30) REVERT: I 58 LYS cc_start: 0.8796 (mttt) cc_final: 0.8474 (mtmt) REVERT: I 76 GLU cc_start: 0.8407 (tt0) cc_final: 0.7802 (tp30) REVERT: I 126 PHE cc_start: 0.7194 (t80) cc_final: 0.6548 (t80) REVERT: I 167 GLU cc_start: 0.8444 (tp30) cc_final: 0.8045 (tp30) REVERT: I 174 GLN cc_start: 0.8802 (mp10) cc_final: 0.8598 (mp10) REVERT: I 231 VAL cc_start: 0.9031 (t) cc_final: 0.8667 (p) REVERT: J 39 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7871 (mm-30) REVERT: J 48 GLN cc_start: 0.8909 (tm-30) cc_final: 0.8195 (tm-30) REVERT: J 66 MET cc_start: 0.8662 (mtm) cc_final: 0.8304 (mtm) REVERT: J 126 PHE cc_start: 0.7408 (t80) cc_final: 0.7152 (t80) REVERT: J 169 GLU cc_start: 0.8412 (tt0) cc_final: 0.8056 (tp30) REVERT: K 15 ASP cc_start: 0.7993 (m-30) cc_final: 0.7738 (m-30) REVERT: K 32 MET cc_start: 0.8158 (ttp) cc_final: 0.7646 (ttp) REVERT: K 48 GLN cc_start: 0.8771 (tm-30) cc_final: 0.7932 (tm-30) REVERT: K 196 ARG cc_start: 0.7764 (ttp-110) cc_final: 0.7380 (ttp-110) REVERT: L 15 ASP cc_start: 0.8056 (m-30) cc_final: 0.7788 (m-30) REVERT: L 48 GLN cc_start: 0.8388 (tm-30) cc_final: 0.7913 (tm-30) REVERT: L 58 LYS cc_start: 0.8875 (mttt) cc_final: 0.8600 (mtmt) REVERT: L 67 GLN cc_start: 0.8294 (OUTLIER) cc_final: 0.7786 (mt0) REVERT: L 76 GLU cc_start: 0.8402 (tt0) cc_final: 0.7678 (tp30) REVERT: L 167 GLU cc_start: 0.8404 (tp30) cc_final: 0.7987 (tp30) REVERT: L 174 GLN cc_start: 0.8782 (mp10) cc_final: 0.8552 (mp10) REVERT: L 177 VAL cc_start: 0.9308 (t) cc_final: 0.9068 (m) REVERT: L 231 VAL cc_start: 0.9048 (t) cc_final: 0.8667 (p) outliers start: 377 outliers final: 287 residues processed: 2375 average time/residue: 0.8880 time to fit residues: 3629.7418 Evaluate side-chains 2420 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 2104 time to evaluate : 8.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 52 ILE Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 242 ILE Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 400 CYS Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain a residue 489 ASP Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 400 CYS Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 59 VAL Chi-restraints excluded: chain c residue 60 ILE Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 275 MET Chi-restraints excluded: chain c residue 305 ASN Chi-restraints excluded: chain c residue 374 LEU Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 416 LEU Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 301 MET Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 400 CYS Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 489 ASP Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 52 ILE Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 138 GLU Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 374 LEU Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 400 CYS Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 520 ILE Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 167 MET Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 293 ASP Chi-restraints excluded: chain f residue 305 ASN Chi-restraints excluded: chain f residue 374 LEU Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 255 TYR Chi-restraints excluded: chain g residue 301 MET Chi-restraints excluded: chain g residue 330 SER Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 400 CYS Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 442 SER Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 489 ASP Chi-restraints excluded: chain g residue 500 LEU Chi-restraints excluded: chain h residue 52 ILE Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 138 GLU Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 400 CYS Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain h residue 520 ILE Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 167 MET Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 275 MET Chi-restraints excluded: chain i residue 293 ASP Chi-restraints excluded: chain i residue 305 ASN Chi-restraints excluded: chain i residue 374 LEU Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain j residue 52 ILE Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 330 SER Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 400 CYS Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 489 ASP Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 52 ILE Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 400 CYS Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 60 ILE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 167 MET Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 293 ASP Chi-restraints excluded: chain l residue 294 VAL Chi-restraints excluded: chain l residue 305 ASN Chi-restraints excluded: chain l residue 374 LEU Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain m residue 150 GLU Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 150 GLU Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain r residue 124 ARG Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain s residue 150 GLU Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 93 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 39 LEU Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 150 GLU Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 72 GLU Chi-restraints excluded: chain w residue 93 GLU Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 18 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 84 CYS Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 21 ASN Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain C residue 18 GLN Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 84 CYS Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain D residue 18 GLN Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 84 CYS Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 21 ASN Chi-restraints excluded: chain E residue 54 GLN Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain F residue 18 GLN Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 84 CYS Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 56 ARG Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 54 GLN Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 84 CYS Chi-restraints excluded: chain I residue 105 SER Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 229 ASP Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 18 GLN Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 54 GLN Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 67 GLN Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 84 CYS Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 229 ASP Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 715 optimal weight: 0.6980 chunk 461 optimal weight: 3.9990 chunk 690 optimal weight: 0.9980 chunk 348 optimal weight: 0.6980 chunk 227 optimal weight: 1.9990 chunk 224 optimal weight: 0.9980 chunk 735 optimal weight: 1.9990 chunk 787 optimal weight: 1.9990 chunk 571 optimal weight: 1.9990 chunk 107 optimal weight: 1.9990 chunk 909 optimal weight: 1.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 535 HIS c 207 ASN c 341 GLN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 32 ASN d 62 ASN d 252 ASN d 495 GLN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 535 HIS f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 495 GLN ** h 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN i 221 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN j 535 HIS l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 22 ASN r 22 ASN t 22 ASN x 22 ASN ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 GLN E 54 GLN ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.2457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 99480 Z= 0.253 Angle : 0.563 11.306 134088 Z= 0.294 Chirality : 0.042 0.204 15420 Planarity : 0.003 0.063 17340 Dihedral : 4.562 29.277 13008 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.83 % Favored : 93.17 % Rotamer: Outliers : 3.51 % Allowed : 19.90 % Favored : 76.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.08), residues: 12108 helix: 2.18 (0.07), residues: 6240 sheet: -0.54 (0.13), residues: 1608 loop : -1.76 (0.09), residues: 4260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP D 198 HIS 0.005 0.001 HIS H 234 PHE 0.036 0.002 PHE q 108 TYR 0.034 0.002 TYR v 120 ARG 0.015 0.001 ARG o 53 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2507 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2123 time to evaluate : 8.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 16 LYS cc_start: 0.8569 (mmtt) cc_final: 0.8231 (mmtt) REVERT: a 106 LYS cc_start: 0.8900 (mtpt) cc_final: 0.8686 (mtpp) REVERT: a 272 GLU cc_start: 0.8524 (mm-30) cc_final: 0.8260 (mm-30) REVERT: a 313 ASN cc_start: 0.8461 (m-40) cc_final: 0.7607 (t0) REVERT: a 321 GLN cc_start: 0.8541 (tp-100) cc_final: 0.8271 (tt0) REVERT: a 388 ASP cc_start: 0.8569 (OUTLIER) cc_final: 0.7995 (t0) REVERT: a 483 ASP cc_start: 0.6846 (t0) cc_final: 0.6542 (t0) REVERT: a 502 GLN cc_start: 0.8093 (pp30) cc_final: 0.7825 (pp30) REVERT: a 512 ASN cc_start: 0.8609 (m110) cc_final: 0.8247 (m110) REVERT: a 522 LYS cc_start: 0.8986 (tmtt) cc_final: 0.8629 (tmtt) REVERT: a 535 HIS cc_start: 0.8474 (t-90) cc_final: 0.8252 (t70) REVERT: a 539 GLU cc_start: 0.8268 (mm-30) cc_final: 0.7309 (tp30) REVERT: b 16 LYS cc_start: 0.8591 (mmtp) cc_final: 0.8313 (mmtt) REVERT: b 26 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7422 (mp0) REVERT: b 63 LYS cc_start: 0.8568 (ttmt) cc_final: 0.8042 (mtpp) REVERT: b 70 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7404 (pt0) REVERT: b 106 LYS cc_start: 0.8894 (mtpt) cc_final: 0.8541 (mtpp) REVERT: b 108 MET cc_start: 0.8326 (mmt) cc_final: 0.7694 (mmt) REVERT: b 176 LEU cc_start: 0.9243 (mm) cc_final: 0.8585 (mm) REVERT: b 189 ASN cc_start: 0.7988 (t0) cc_final: 0.7739 (t0) REVERT: b 227 TYR cc_start: 0.8941 (m-10) cc_final: 0.7876 (m-10) REVERT: b 293 ASP cc_start: 0.7383 (OUTLIER) cc_final: 0.6950 (m-30) REVERT: b 429 ASN cc_start: 0.7591 (m-40) cc_final: 0.7377 (m-40) REVERT: b 483 ASP cc_start: 0.7381 (t0) cc_final: 0.7128 (t0) REVERT: b 484 SER cc_start: 0.8623 (t) cc_final: 0.8037 (p) REVERT: b 502 GLN cc_start: 0.8510 (pp30) cc_final: 0.8124 (pp30) REVERT: b 522 LYS cc_start: 0.9053 (tmtt) cc_final: 0.8750 (tmtt) REVERT: c 16 LYS cc_start: 0.8510 (mmtt) cc_final: 0.8207 (mmtt) REVERT: c 56 MET cc_start: 0.8314 (tpt) cc_final: 0.7979 (tmm) REVERT: c 112 ASP cc_start: 0.7861 (m-30) cc_final: 0.7230 (m-30) REVERT: c 176 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8610 (mm) REVERT: c 213 TYR cc_start: 0.8803 (m-80) cc_final: 0.8527 (m-80) REVERT: c 285 MET cc_start: 0.8631 (OUTLIER) cc_final: 0.8096 (mtp) REVERT: c 288 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7124 (mt-10) REVERT: c 305 ASN cc_start: 0.9160 (OUTLIER) cc_final: 0.8878 (p0) REVERT: c 512 ASN cc_start: 0.8058 (m110) cc_final: 0.7805 (m110) REVERT: c 543 LEU cc_start: 0.8957 (tp) cc_final: 0.8394 (mt) REVERT: d 16 LYS cc_start: 0.8557 (mmtt) cc_final: 0.8207 (mmtt) REVERT: d 56 MET cc_start: 0.7916 (tpt) cc_final: 0.7610 (tpp) REVERT: d 275 MET cc_start: 0.8637 (mtp) cc_final: 0.8210 (mtm) REVERT: d 301 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8646 (mmp) REVERT: d 313 ASN cc_start: 0.8496 (m-40) cc_final: 0.7665 (t0) REVERT: d 317 ASP cc_start: 0.8555 (p0) cc_final: 0.8196 (p0) REVERT: d 321 GLN cc_start: 0.8550 (tp-100) cc_final: 0.8274 (tt0) REVERT: d 388 ASP cc_start: 0.8633 (OUTLIER) cc_final: 0.8114 (t0) REVERT: d 450 ASP cc_start: 0.8376 (m-30) cc_final: 0.8111 (m-30) REVERT: d 483 ASP cc_start: 0.6976 (t0) cc_final: 0.6656 (t0) REVERT: d 512 ASN cc_start: 0.8611 (m110) cc_final: 0.8233 (m110) REVERT: d 522 LYS cc_start: 0.9001 (tmtt) cc_final: 0.8650 (tmtt) REVERT: d 535 HIS cc_start: 0.8462 (t-90) cc_final: 0.8005 (t70) REVERT: e 16 LYS cc_start: 0.8593 (mmtp) cc_final: 0.8310 (mmtt) REVERT: e 26 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7435 (mp0) REVERT: e 63 LYS cc_start: 0.8574 (ttmt) cc_final: 0.8098 (mtpp) REVERT: e 106 LYS cc_start: 0.8910 (mtpt) cc_final: 0.8557 (mtpp) REVERT: e 108 MET cc_start: 0.8371 (mmt) cc_final: 0.7333 (mmt) REVERT: e 176 LEU cc_start: 0.9236 (mm) cc_final: 0.8582 (mm) REVERT: e 189 ASN cc_start: 0.7996 (t0) cc_final: 0.7757 (t0) REVERT: e 227 TYR cc_start: 0.8944 (m-10) cc_final: 0.7865 (m-10) REVERT: e 293 ASP cc_start: 0.7348 (OUTLIER) cc_final: 0.6923 (m-30) REVERT: e 429 ASN cc_start: 0.7403 (m-40) cc_final: 0.7043 (m-40) REVERT: e 483 ASP cc_start: 0.7383 (t0) cc_final: 0.7122 (t0) REVERT: e 484 SER cc_start: 0.8633 (t) cc_final: 0.8032 (p) REVERT: e 502 GLN cc_start: 0.8529 (pp30) cc_final: 0.8229 (pp30) REVERT: e 522 LYS cc_start: 0.9063 (tmtt) cc_final: 0.8769 (tmtt) REVERT: e 544 SER cc_start: 0.8398 (t) cc_final: 0.8117 (t) REVERT: f 16 LYS cc_start: 0.8517 (mmtt) cc_final: 0.8213 (mmtt) REVERT: f 56 MET cc_start: 0.8190 (tpt) cc_final: 0.7874 (tmm) REVERT: f 112 ASP cc_start: 0.7846 (m-30) cc_final: 0.7216 (m-30) REVERT: f 176 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8490 (mm) REVERT: f 279 MET cc_start: 0.8426 (ptm) cc_final: 0.8225 (ptm) REVERT: f 288 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7122 (mt-10) REVERT: f 293 ASP cc_start: 0.7757 (OUTLIER) cc_final: 0.7421 (m-30) REVERT: f 305 ASN cc_start: 0.9087 (OUTLIER) cc_final: 0.8830 (p0) REVERT: f 512 ASN cc_start: 0.8097 (m110) cc_final: 0.7846 (m110) REVERT: f 526 GLU cc_start: 0.8352 (tp30) cc_final: 0.8122 (tp30) REVERT: f 543 LEU cc_start: 0.8961 (tp) cc_final: 0.8459 (mt) REVERT: g 16 LYS cc_start: 0.8551 (mmtt) cc_final: 0.8188 (mmtt) REVERT: g 56 MET cc_start: 0.8267 (tpp) cc_final: 0.7953 (tpp) REVERT: g 189 ASN cc_start: 0.7955 (t0) cc_final: 0.7734 (t0) REVERT: g 275 MET cc_start: 0.8615 (mtp) cc_final: 0.8184 (mtm) REVERT: g 301 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8683 (mmp) REVERT: g 313 ASN cc_start: 0.8463 (m-40) cc_final: 0.7626 (t0) REVERT: g 317 ASP cc_start: 0.8482 (p0) cc_final: 0.8178 (p0) REVERT: g 321 GLN cc_start: 0.8559 (tp-100) cc_final: 0.8268 (tt0) REVERT: g 334 GLN cc_start: 0.8748 (mm-40) cc_final: 0.8412 (mm-40) REVERT: g 388 ASP cc_start: 0.8635 (OUTLIER) cc_final: 0.8088 (t0) REVERT: g 450 ASP cc_start: 0.8323 (m-30) cc_final: 0.8048 (m-30) REVERT: g 483 ASP cc_start: 0.6950 (t0) cc_final: 0.6627 (t0) REVERT: g 502 GLN cc_start: 0.8095 (pp30) cc_final: 0.7830 (pp30) REVERT: g 512 ASN cc_start: 0.8633 (m110) cc_final: 0.8261 (m110) REVERT: g 522 LYS cc_start: 0.8985 (tmtt) cc_final: 0.8686 (tmtt) REVERT: g 535 HIS cc_start: 0.8477 (t-90) cc_final: 0.8013 (t70) REVERT: g 543 LEU cc_start: 0.8700 (tp) cc_final: 0.8446 (tp) REVERT: h 16 LYS cc_start: 0.8600 (mmtp) cc_final: 0.8352 (mmtt) REVERT: h 63 LYS cc_start: 0.8585 (ttmt) cc_final: 0.8073 (mtpp) REVERT: h 70 GLU cc_start: 0.7692 (OUTLIER) cc_final: 0.7355 (pt0) REVERT: h 106 LYS cc_start: 0.8937 (mtpt) cc_final: 0.8566 (mtpp) REVERT: h 176 LEU cc_start: 0.9241 (mm) cc_final: 0.8586 (mm) REVERT: h 189 ASN cc_start: 0.8275 (t0) cc_final: 0.7951 (t0) REVERT: h 227 TYR cc_start: 0.8933 (m-10) cc_final: 0.7855 (m-10) REVERT: h 285 MET cc_start: 0.8291 (mtp) cc_final: 0.7931 (mtp) REVERT: h 293 ASP cc_start: 0.7310 (OUTLIER) cc_final: 0.6908 (m-30) REVERT: h 429 ASN cc_start: 0.7400 (m-40) cc_final: 0.7029 (m-40) REVERT: h 483 ASP cc_start: 0.7545 (t0) cc_final: 0.7269 (t0) REVERT: h 502 GLN cc_start: 0.8526 (pp30) cc_final: 0.8225 (pp30) REVERT: h 522 LYS cc_start: 0.9000 (tmtt) cc_final: 0.8665 (tmtt) REVERT: i 16 LYS cc_start: 0.8509 (mmtt) cc_final: 0.8208 (mmtt) REVERT: i 26 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7533 (mp0) REVERT: i 56 MET cc_start: 0.8331 (tpt) cc_final: 0.7959 (tmm) REVERT: i 112 ASP cc_start: 0.7822 (m-30) cc_final: 0.7204 (m-30) REVERT: i 176 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8600 (mm) REVERT: i 288 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7131 (mt-10) REVERT: i 323 MET cc_start: 0.8513 (mtm) cc_final: 0.8042 (mtp) REVERT: i 512 ASN cc_start: 0.7993 (m110) cc_final: 0.7767 (m110) REVERT: i 543 LEU cc_start: 0.9013 (tp) cc_final: 0.8461 (mt) REVERT: j 16 LYS cc_start: 0.8550 (mmtt) cc_final: 0.8199 (mmtt) REVERT: j 56 MET cc_start: 0.8241 (tpp) cc_final: 0.7881 (mmm) REVERT: j 106 LYS cc_start: 0.8882 (mtpt) cc_final: 0.8641 (mtpp) REVERT: j 275 MET cc_start: 0.8649 (mtp) cc_final: 0.8215 (mtm) REVERT: j 313 ASN cc_start: 0.8486 (m-40) cc_final: 0.7639 (t0) REVERT: j 317 ASP cc_start: 0.8570 (p0) cc_final: 0.8204 (p0) REVERT: j 321 GLN cc_start: 0.8533 (tp-100) cc_final: 0.8260 (tt0) REVERT: j 388 ASP cc_start: 0.8601 (OUTLIER) cc_final: 0.8104 (t0) REVERT: j 450 ASP cc_start: 0.8343 (m-30) cc_final: 0.8066 (m-30) REVERT: j 483 ASP cc_start: 0.6972 (t0) cc_final: 0.6650 (t0) REVERT: j 502 GLN cc_start: 0.8104 (pp30) cc_final: 0.7833 (pp30) REVERT: j 512 ASN cc_start: 0.8608 (m110) cc_final: 0.8240 (m110) REVERT: k 16 LYS cc_start: 0.8584 (mmtp) cc_final: 0.8286 (mmtt) REVERT: k 26 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7422 (mp0) REVERT: k 63 LYS cc_start: 0.8529 (ttmt) cc_final: 0.8041 (mtpp) REVERT: k 70 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7431 (pt0) REVERT: k 106 LYS cc_start: 0.8915 (mtpt) cc_final: 0.8565 (mtpp) REVERT: k 108 MET cc_start: 0.7767 (mmp) cc_final: 0.7456 (mmt) REVERT: k 145 GLU cc_start: 0.8859 (pm20) cc_final: 0.8600 (pm20) REVERT: k 176 LEU cc_start: 0.9231 (mm) cc_final: 0.8597 (mm) REVERT: k 227 TYR cc_start: 0.8933 (m-10) cc_final: 0.7865 (m-10) REVERT: k 285 MET cc_start: 0.8272 (mtp) cc_final: 0.7991 (mtp) REVERT: k 293 ASP cc_start: 0.7368 (OUTLIER) cc_final: 0.6941 (m-30) REVERT: k 447 GLU cc_start: 0.7073 (tt0) cc_final: 0.6867 (tt0) REVERT: k 502 GLN cc_start: 0.8502 (pp30) cc_final: 0.8121 (pp30) REVERT: k 522 LYS cc_start: 0.9059 (tmtt) cc_final: 0.8765 (tmtt) REVERT: l 16 LYS cc_start: 0.8520 (mmtt) cc_final: 0.8182 (mmtt) REVERT: l 26 GLU cc_start: 0.8018 (tp30) cc_final: 0.7614 (mp0) REVERT: l 56 MET cc_start: 0.8357 (tpt) cc_final: 0.8020 (tmm) REVERT: l 112 ASP cc_start: 0.7834 (m-30) cc_final: 0.7221 (m-30) REVERT: l 176 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8566 (mm) REVERT: l 213 TYR cc_start: 0.8775 (m-80) cc_final: 0.8481 (m-80) REVERT: l 288 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7195 (mt-10) REVERT: l 293 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7523 (m-30) REVERT: l 305 ASN cc_start: 0.9134 (OUTLIER) cc_final: 0.8860 (p0) REVERT: l 543 LEU cc_start: 0.9012 (tp) cc_final: 0.8467 (mt) REVERT: l 552 LYS cc_start: 0.8385 (tptt) cc_final: 0.8146 (tppt) REVERT: m 17 ASP cc_start: 0.8211 (t0) cc_final: 0.7935 (t0) REVERT: m 173 ASP cc_start: 0.8213 (m-30) cc_final: 0.7909 (m-30) REVERT: n 78 LYS cc_start: 0.8495 (mmmt) cc_final: 0.8086 (mmtt) REVERT: n 94 LEU cc_start: 0.8213 (tp) cc_final: 0.7972 (tp) REVERT: n 173 ASP cc_start: 0.7814 (m-30) cc_final: 0.7437 (m-30) REVERT: n 183 TYR cc_start: 0.8968 (m-80) cc_final: 0.8542 (m-80) REVERT: o 39 LEU cc_start: 0.8782 (OUTLIER) cc_final: 0.8551 (tp) REVERT: o 136 CYS cc_start: 0.8883 (m) cc_final: 0.8494 (m) REVERT: o 164 TYR cc_start: 0.8697 (m-80) cc_final: 0.8064 (m-80) REVERT: o 173 ASP cc_start: 0.7926 (m-30) cc_final: 0.7485 (m-30) REVERT: p 17 ASP cc_start: 0.8221 (t0) cc_final: 0.7949 (t0) REVERT: p 173 ASP cc_start: 0.8187 (m-30) cc_final: 0.7859 (m-30) REVERT: q 78 LYS cc_start: 0.8488 (mmmt) cc_final: 0.8080 (mmtt) REVERT: q 173 ASP cc_start: 0.7822 (m-30) cc_final: 0.7440 (m-30) REVERT: q 183 TYR cc_start: 0.8973 (m-80) cc_final: 0.8535 (m-80) REVERT: r 39 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8525 (tp) REVERT: r 62 PHE cc_start: 0.8458 (m-80) cc_final: 0.7820 (m-80) REVERT: r 102 ARG cc_start: 0.8043 (mtm-85) cc_final: 0.7827 (mtp85) REVERT: r 164 TYR cc_start: 0.8601 (m-80) cc_final: 0.7929 (m-80) REVERT: r 173 ASP cc_start: 0.7749 (m-30) cc_final: 0.7348 (m-30) REVERT: s 17 ASP cc_start: 0.8218 (t0) cc_final: 0.7935 (t0) REVERT: s 173 ASP cc_start: 0.8207 (m-30) cc_final: 0.7910 (m-30) REVERT: t 78 LYS cc_start: 0.8504 (mmmt) cc_final: 0.8072 (mmtt) REVERT: t 170 LEU cc_start: 0.8846 (mt) cc_final: 0.8568 (mm) REVERT: t 173 ASP cc_start: 0.7797 (m-30) cc_final: 0.7409 (m-30) REVERT: t 183 TYR cc_start: 0.8953 (m-80) cc_final: 0.8512 (m-80) REVERT: u 39 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8532 (tp) REVERT: u 136 CYS cc_start: 0.8767 (m) cc_final: 0.8358 (m) REVERT: u 150 GLU cc_start: 0.7417 (pp20) cc_final: 0.7064 (pp20) REVERT: u 164 TYR cc_start: 0.8611 (m-80) cc_final: 0.7940 (m-80) REVERT: u 173 ASP cc_start: 0.7755 (m-30) cc_final: 0.7356 (m-30) REVERT: v 17 ASP cc_start: 0.8187 (t0) cc_final: 0.7954 (t0) REVERT: v 173 ASP cc_start: 0.8216 (m-30) cc_final: 0.7887 (m-30) REVERT: w 78 LYS cc_start: 0.8449 (mmmt) cc_final: 0.8041 (mmtt) REVERT: w 173 ASP cc_start: 0.7828 (m-30) cc_final: 0.7463 (m-30) REVERT: w 183 TYR cc_start: 0.8872 (m-80) cc_final: 0.8403 (m-80) REVERT: x 39 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8518 (tp) REVERT: x 114 GLU cc_start: 0.8080 (tt0) cc_final: 0.7787 (tt0) REVERT: x 136 CYS cc_start: 0.8876 (m) cc_final: 0.8493 (m) REVERT: x 164 TYR cc_start: 0.8741 (m-80) cc_final: 0.8194 (m-80) REVERT: x 173 ASP cc_start: 0.7919 (m-30) cc_final: 0.7462 (m-30) REVERT: A 48 GLN cc_start: 0.8846 (tm-30) cc_final: 0.8221 (tm-30) REVERT: A 126 PHE cc_start: 0.7482 (t80) cc_final: 0.7182 (t80) REVERT: A 169 GLU cc_start: 0.8387 (tt0) cc_final: 0.8029 (tp30) REVERT: B 15 ASP cc_start: 0.7956 (m-30) cc_final: 0.7713 (m-30) REVERT: B 32 MET cc_start: 0.8020 (ttp) cc_final: 0.7539 (ttp) REVERT: B 48 GLN cc_start: 0.8828 (tm-30) cc_final: 0.8269 (tm-30) REVERT: B 232 ARG cc_start: 0.7844 (ptm-80) cc_final: 0.7298 (ptm-80) REVERT: C 27 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8362 (tp) REVERT: C 48 GLN cc_start: 0.8376 (tm-30) cc_final: 0.7901 (tm-30) REVERT: C 58 LYS cc_start: 0.8862 (mttt) cc_final: 0.8535 (mtmt) REVERT: C 67 GLN cc_start: 0.8293 (OUTLIER) cc_final: 0.7817 (mt0) REVERT: C 76 GLU cc_start: 0.8466 (tt0) cc_final: 0.8012 (tp30) REVERT: C 126 PHE cc_start: 0.7145 (t80) cc_final: 0.6470 (t80) REVERT: C 167 GLU cc_start: 0.8309 (tp30) cc_final: 0.7892 (tp30) REVERT: C 174 GLN cc_start: 0.8775 (mp10) cc_final: 0.8526 (mp10) REVERT: D 39 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7848 (mm-30) REVERT: D 48 GLN cc_start: 0.8923 (tm-30) cc_final: 0.8187 (tm-30) REVERT: D 169 GLU cc_start: 0.8399 (tt0) cc_final: 0.8033 (tp30) REVERT: E 15 ASP cc_start: 0.7958 (m-30) cc_final: 0.7705 (m-30) REVERT: E 32 MET cc_start: 0.8050 (ttp) cc_final: 0.7580 (ttp) REVERT: E 48 GLN cc_start: 0.8780 (tm-30) cc_final: 0.7938 (tm-30) REVERT: E 93 ASP cc_start: 0.8259 (m-30) cc_final: 0.7963 (m-30) REVERT: E 196 ARG cc_start: 0.7745 (ttp-110) cc_final: 0.7338 (ttp-110) REVERT: E 232 ARG cc_start: 0.7879 (ptm-80) cc_final: 0.7281 (ptm-80) REVERT: F 48 GLN cc_start: 0.8475 (tm-30) cc_final: 0.8030 (tm-30) REVERT: F 58 LYS cc_start: 0.8870 (mttt) cc_final: 0.8563 (mtmt) REVERT: F 76 GLU cc_start: 0.8399 (tt0) cc_final: 0.7839 (tp30) REVERT: F 126 PHE cc_start: 0.7182 (t80) cc_final: 0.6547 (t80) REVERT: F 167 GLU cc_start: 0.8412 (tp30) cc_final: 0.7899 (tp30) REVERT: F 174 GLN cc_start: 0.8771 (mp10) cc_final: 0.8493 (mp10) REVERT: G 39 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7725 (mm-30) REVERT: G 48 GLN cc_start: 0.8905 (tm-30) cc_final: 0.8195 (tm-30) REVERT: G 126 PHE cc_start: 0.7508 (t80) cc_final: 0.7241 (t80) REVERT: G 169 GLU cc_start: 0.8395 (tt0) cc_final: 0.8019 (tp30) REVERT: G 232 ARG cc_start: 0.7595 (ptm-80) cc_final: 0.7276 (ptm-80) REVERT: H 15 ASP cc_start: 0.7981 (m-30) cc_final: 0.7725 (m-30) REVERT: H 32 MET cc_start: 0.8056 (ttp) cc_final: 0.7512 (ttp) REVERT: H 48 GLN cc_start: 0.8757 (tm-30) cc_final: 0.7930 (tm-30) REVERT: I 48 GLN cc_start: 0.8404 (tm-30) cc_final: 0.7880 (tm-30) REVERT: I 58 LYS cc_start: 0.8820 (mttt) cc_final: 0.8479 (mtmt) REVERT: I 76 GLU cc_start: 0.8395 (tt0) cc_final: 0.7812 (tp30) REVERT: I 167 GLU cc_start: 0.8420 (tp30) cc_final: 0.7984 (tp30) REVERT: I 174 GLN cc_start: 0.8805 (mp10) cc_final: 0.8572 (mp10) REVERT: I 177 VAL cc_start: 0.9219 (t) cc_final: 0.9018 (m) REVERT: J 39 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7894 (mm-30) REVERT: J 48 GLN cc_start: 0.8935 (tm-30) cc_final: 0.8248 (tm-30) REVERT: J 66 MET cc_start: 0.8660 (mtm) cc_final: 0.8314 (mtm) REVERT: J 126 PHE cc_start: 0.7405 (t80) cc_final: 0.7160 (t80) REVERT: J 169 GLU cc_start: 0.8408 (tt0) cc_final: 0.8058 (tp30) REVERT: K 32 MET cc_start: 0.8174 (ttp) cc_final: 0.7558 (ttp) REVERT: K 48 GLN cc_start: 0.8835 (tm-30) cc_final: 0.8278 (tm-30) REVERT: K 196 ARG cc_start: 0.7780 (ttp-110) cc_final: 0.7361 (ttp-110) REVERT: L 15 ASP cc_start: 0.8060 (m-30) cc_final: 0.7805 (m-30) REVERT: L 48 GLN cc_start: 0.8365 (tm-30) cc_final: 0.7893 (tm-30) REVERT: L 58 LYS cc_start: 0.8916 (mttt) cc_final: 0.8649 (mtmt) REVERT: L 76 GLU cc_start: 0.8393 (tt0) cc_final: 0.7691 (tp30) REVERT: L 167 GLU cc_start: 0.8315 (tp30) cc_final: 0.7897 (tp30) REVERT: L 174 GLN cc_start: 0.8777 (mp10) cc_final: 0.8532 (mp10) outliers start: 384 outliers final: 291 residues processed: 2331 average time/residue: 0.8788 time to fit residues: 3517.6430 Evaluate side-chains 2411 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 2087 time to evaluate : 8.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 52 ILE Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 183 VAL Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 242 ILE Chi-restraints excluded: chain a residue 255 TYR Chi-restraints excluded: chain a residue 330 SER Chi-restraints excluded: chain a residue 341 GLN Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 400 CYS Chi-restraints excluded: chain a residue 436 PHE Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 400 CYS Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 59 VAL Chi-restraints excluded: chain c residue 60 ILE Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 275 MET Chi-restraints excluded: chain c residue 285 MET Chi-restraints excluded: chain c residue 305 ASN Chi-restraints excluded: chain c residue 374 LEU Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 416 LEU Chi-restraints excluded: chain c residue 429 ASN Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 70 GLU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 255 TYR Chi-restraints excluded: chain d residue 301 MET Chi-restraints excluded: chain d residue 330 SER Chi-restraints excluded: chain d residue 341 GLN Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 400 CYS Chi-restraints excluded: chain d residue 436 PHE Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 52 ILE Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 132 ASP Chi-restraints excluded: chain e residue 138 GLU Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 400 CYS Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 520 ILE Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 167 MET Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 275 MET Chi-restraints excluded: chain f residue 293 ASP Chi-restraints excluded: chain f residue 305 ASN Chi-restraints excluded: chain f residue 374 LEU Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 255 TYR Chi-restraints excluded: chain g residue 301 MET Chi-restraints excluded: chain g residue 330 SER Chi-restraints excluded: chain g residue 341 GLN Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 400 CYS Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 436 PHE Chi-restraints excluded: chain g residue 442 SER Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain h residue 52 ILE Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 132 ASP Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 400 CYS Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain h residue 520 ILE Chi-restraints excluded: chain i residue 26 GLU Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 167 MET Chi-restraints excluded: chain i residue 176 LEU Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 275 MET Chi-restraints excluded: chain i residue 374 LEU Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain i residue 478 MET Chi-restraints excluded: chain j residue 52 ILE Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 255 TYR Chi-restraints excluded: chain j residue 330 SER Chi-restraints excluded: chain j residue 341 GLN Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 400 CYS Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 52 ILE Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 138 GLU Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 400 CYS Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 520 ILE Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 60 ILE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 167 MET Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 293 ASP Chi-restraints excluded: chain l residue 294 VAL Chi-restraints excluded: chain l residue 305 ASN Chi-restraints excluded: chain l residue 374 LEU Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 478 MET Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain m residue 150 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 150 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain s residue 150 GLU Chi-restraints excluded: chain t residue 93 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 39 LEU Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 102 ARG Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 150 GLU Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 93 GLU Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 18 GLN Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 84 CYS Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 18 GLN Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain C residue 18 GLN Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 43 LEU Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 84 CYS Chi-restraints excluded: chain C residue 161 LEU Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain C residue 254 SER Chi-restraints excluded: chain D residue 18 GLN Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 84 CYS Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 18 GLN Chi-restraints excluded: chain E residue 21 ASN Chi-restraints excluded: chain E residue 54 GLN Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain E residue 254 SER Chi-restraints excluded: chain F residue 18 GLN Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 84 CYS Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 18 GLN Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 84 CYS Chi-restraints excluded: chain I residue 105 SER Chi-restraints excluded: chain I residue 161 LEU Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 229 ASP Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 18 GLN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 54 GLN Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 84 CYS Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 229 ASP Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1052 optimal weight: 0.9980 chunk 1108 optimal weight: 0.9980 chunk 1010 optimal weight: 2.9990 chunk 1077 optimal weight: 0.9990 chunk 1107 optimal weight: 4.9990 chunk 648 optimal weight: 0.2980 chunk 469 optimal weight: 0.5980 chunk 846 optimal weight: 0.0870 chunk 330 optimal weight: 3.9990 chunk 973 optimal weight: 3.9990 chunk 1019 optimal weight: 0.8980 overall best weight: 0.5758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 207 ASN c 341 GLN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 252 ASN d 495 GLN f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 252 ASN g 495 GLN ** h 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN i 221 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 531 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN j 535 HIS ** k 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 207 ASN l 252 ASN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 22 ASN o 22 ASN p 22 ASN r 22 ASN s 22 ASN t 22 ASN v 22 ASN x 22 ASN A 54 GLN ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 21 ASN B 54 GLN C 54 GLN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 54 GLN I 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 67 GLN ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8293 moved from start: 0.2515 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 99480 Z= 0.184 Angle : 0.550 11.195 134088 Z= 0.287 Chirality : 0.041 0.172 15420 Planarity : 0.003 0.067 17340 Dihedral : 4.527 29.220 13008 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 10.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.66 % Favored : 93.34 % Rotamer: Outliers : 3.30 % Allowed : 20.35 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.08), residues: 12108 helix: 2.24 (0.07), residues: 6240 sheet: -0.66 (0.13), residues: 1680 loop : -1.76 (0.10), residues: 4188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP G 198 HIS 0.006 0.001 HIS H 234 PHE 0.018 0.001 PHE q 108 TYR 0.035 0.001 TYR v 120 ARG 0.015 0.000 ARG o 53 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2543 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 2182 time to evaluate : 9.078 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 106 LYS cc_start: 0.8776 (mtpt) cc_final: 0.8469 (mtpp) REVERT: a 272 GLU cc_start: 0.8521 (mm-30) cc_final: 0.8255 (mm-30) REVERT: a 313 ASN cc_start: 0.8443 (m-40) cc_final: 0.7622 (t0) REVERT: a 317 ASP cc_start: 0.8432 (p0) cc_final: 0.8206 (p0) REVERT: a 321 GLN cc_start: 0.8533 (tp-100) cc_final: 0.8273 (tt0) REVERT: a 388 ASP cc_start: 0.8495 (OUTLIER) cc_final: 0.7970 (t0) REVERT: a 483 ASP cc_start: 0.6807 (t0) cc_final: 0.6493 (t0) REVERT: a 502 GLN cc_start: 0.8074 (pp30) cc_final: 0.7808 (pp30) REVERT: a 512 ASN cc_start: 0.8603 (m110) cc_final: 0.8223 (m110) REVERT: a 522 LYS cc_start: 0.8979 (tmtt) cc_final: 0.8633 (tmtt) REVERT: a 535 HIS cc_start: 0.8469 (t-90) cc_final: 0.7992 (t70) REVERT: a 549 GLU cc_start: 0.8615 (tp30) cc_final: 0.8348 (tp30) REVERT: b 16 LYS cc_start: 0.8580 (mmtp) cc_final: 0.8014 (mmtm) REVERT: b 26 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7443 (mp0) REVERT: b 63 LYS cc_start: 0.8558 (ttmt) cc_final: 0.8004 (mtpp) REVERT: b 70 GLU cc_start: 0.7795 (OUTLIER) cc_final: 0.7588 (pt0) REVERT: b 106 LYS cc_start: 0.8887 (mtpt) cc_final: 0.8534 (mtpp) REVERT: b 108 MET cc_start: 0.8313 (mmt) cc_final: 0.7814 (mmt) REVERT: b 176 LEU cc_start: 0.9238 (mm) cc_final: 0.8594 (mm) REVERT: b 189 ASN cc_start: 0.7988 (t0) cc_final: 0.7746 (t0) REVERT: b 227 TYR cc_start: 0.8919 (m-10) cc_final: 0.7869 (m-10) REVERT: b 293 ASP cc_start: 0.7344 (OUTLIER) cc_final: 0.6909 (m-30) REVERT: b 429 ASN cc_start: 0.7552 (m-40) cc_final: 0.7304 (m-40) REVERT: b 483 ASP cc_start: 0.7349 (t0) cc_final: 0.7101 (t0) REVERT: b 484 SER cc_start: 0.8597 (t) cc_final: 0.7980 (p) REVERT: b 502 GLN cc_start: 0.8492 (pp30) cc_final: 0.8104 (pp30) REVERT: b 522 LYS cc_start: 0.9057 (tmtt) cc_final: 0.8737 (tmtt) REVERT: c 16 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8189 (mmtt) REVERT: c 56 MET cc_start: 0.8289 (tpt) cc_final: 0.7941 (tmm) REVERT: c 112 ASP cc_start: 0.7944 (m-30) cc_final: 0.7342 (m-30) REVERT: c 176 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8597 (mm) REVERT: c 213 TYR cc_start: 0.8808 (m-80) cc_final: 0.8541 (m-80) REVERT: c 285 MET cc_start: 0.8643 (OUTLIER) cc_final: 0.8100 (mtp) REVERT: c 288 GLU cc_start: 0.7403 (mt-10) cc_final: 0.7066 (mt-10) REVERT: c 293 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7554 (m-30) REVERT: c 305 ASN cc_start: 0.9066 (OUTLIER) cc_final: 0.8814 (p0) REVERT: c 512 ASN cc_start: 0.8040 (m110) cc_final: 0.7826 (m110) REVERT: c 526 GLU cc_start: 0.8297 (tp30) cc_final: 0.8065 (tp30) REVERT: c 543 LEU cc_start: 0.8951 (tp) cc_final: 0.8399 (mt) REVERT: d 56 MET cc_start: 0.7898 (tpt) cc_final: 0.7590 (tpp) REVERT: d 301 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8621 (mmp) REVERT: d 313 ASN cc_start: 0.8471 (m-40) cc_final: 0.7655 (t0) REVERT: d 317 ASP cc_start: 0.8539 (p0) cc_final: 0.8317 (p0) REVERT: d 321 GLN cc_start: 0.8543 (tp-100) cc_final: 0.8269 (tt0) REVERT: d 388 ASP cc_start: 0.8643 (OUTLIER) cc_final: 0.8087 (t0) REVERT: d 450 ASP cc_start: 0.8381 (m-30) cc_final: 0.8111 (m-30) REVERT: d 483 ASP cc_start: 0.6933 (t0) cc_final: 0.6620 (t0) REVERT: d 512 ASN cc_start: 0.8604 (m110) cc_final: 0.8230 (m110) REVERT: d 522 LYS cc_start: 0.8995 (tmtt) cc_final: 0.8639 (tmtt) REVERT: d 535 HIS cc_start: 0.8453 (t-90) cc_final: 0.8004 (t70) REVERT: e 16 LYS cc_start: 0.8576 (mmtp) cc_final: 0.8004 (mmtm) REVERT: e 26 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7440 (mp0) REVERT: e 63 LYS cc_start: 0.8576 (ttmt) cc_final: 0.8045 (mtpp) REVERT: e 106 LYS cc_start: 0.8900 (mtpt) cc_final: 0.8542 (mtpp) REVERT: e 108 MET cc_start: 0.8369 (mmt) cc_final: 0.7366 (mmt) REVERT: e 176 LEU cc_start: 0.9240 (mm) cc_final: 0.8582 (mm) REVERT: e 189 ASN cc_start: 0.8017 (t0) cc_final: 0.7763 (t0) REVERT: e 227 TYR cc_start: 0.8917 (m-10) cc_final: 0.7859 (m-10) REVERT: e 293 ASP cc_start: 0.7338 (OUTLIER) cc_final: 0.6895 (m-30) REVERT: e 344 ARG cc_start: 0.8196 (mtp-110) cc_final: 0.7984 (mtp-110) REVERT: e 429 ASN cc_start: 0.7350 (m-40) cc_final: 0.6942 (m-40) REVERT: e 483 ASP cc_start: 0.7355 (t0) cc_final: 0.7104 (t0) REVERT: e 484 SER cc_start: 0.8608 (t) cc_final: 0.7997 (p) REVERT: e 502 GLN cc_start: 0.8511 (pp30) cc_final: 0.8208 (pp30) REVERT: e 522 LYS cc_start: 0.9086 (tmtt) cc_final: 0.8772 (tmtt) REVERT: e 544 SER cc_start: 0.8367 (t) cc_final: 0.8108 (t) REVERT: f 9 ASP cc_start: 0.8093 (m-30) cc_final: 0.7835 (m-30) REVERT: f 16 LYS cc_start: 0.8509 (mmtt) cc_final: 0.8206 (mmtt) REVERT: f 56 MET cc_start: 0.8300 (tpt) cc_final: 0.7912 (tmm) REVERT: f 112 ASP cc_start: 0.7809 (m-30) cc_final: 0.7176 (m-30) REVERT: f 176 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8516 (mm) REVERT: f 279 MET cc_start: 0.8344 (ptm) cc_final: 0.8133 (ptm) REVERT: f 288 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7129 (mt-10) REVERT: f 293 ASP cc_start: 0.7741 (OUTLIER) cc_final: 0.7390 (m-30) REVERT: f 305 ASN cc_start: 0.9056 (OUTLIER) cc_final: 0.8798 (p0) REVERT: f 512 ASN cc_start: 0.8083 (m110) cc_final: 0.7858 (m110) REVERT: f 526 GLU cc_start: 0.8354 (tp30) cc_final: 0.8133 (tp30) REVERT: f 543 LEU cc_start: 0.8959 (tp) cc_final: 0.8459 (mt) REVERT: g 56 MET cc_start: 0.8371 (tpp) cc_final: 0.7955 (tpp) REVERT: g 189 ASN cc_start: 0.8056 (t0) cc_final: 0.7815 (t0) REVERT: g 301 MET cc_start: 0.8987 (OUTLIER) cc_final: 0.8657 (mmp) REVERT: g 313 ASN cc_start: 0.8433 (m-40) cc_final: 0.7617 (t0) REVERT: g 317 ASP cc_start: 0.8472 (p0) cc_final: 0.8163 (p0) REVERT: g 321 GLN cc_start: 0.8539 (tp-100) cc_final: 0.8266 (tt0) REVERT: g 334 GLN cc_start: 0.8732 (mm-40) cc_final: 0.8416 (mm-40) REVERT: g 388 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8144 (t0) REVERT: g 450 ASP cc_start: 0.8339 (m-30) cc_final: 0.8067 (m-30) REVERT: g 483 ASP cc_start: 0.6899 (t0) cc_final: 0.6584 (t0) REVERT: g 502 GLN cc_start: 0.8072 (pp30) cc_final: 0.7812 (pp30) REVERT: g 512 ASN cc_start: 0.8627 (m110) cc_final: 0.8260 (m110) REVERT: g 522 LYS cc_start: 0.8997 (tmtt) cc_final: 0.8705 (tmtt) REVERT: g 535 HIS cc_start: 0.8475 (t-90) cc_final: 0.8014 (t70) REVERT: g 543 LEU cc_start: 0.8697 (tp) cc_final: 0.8445 (tp) REVERT: h 16 LYS cc_start: 0.8581 (mmtp) cc_final: 0.8327 (mmtt) REVERT: h 63 LYS cc_start: 0.8596 (ttmt) cc_final: 0.8037 (mtpp) REVERT: h 70 GLU cc_start: 0.7633 (OUTLIER) cc_final: 0.7252 (pt0) REVERT: h 106 LYS cc_start: 0.8906 (mtpt) cc_final: 0.8542 (mtpp) REVERT: h 176 LEU cc_start: 0.9245 (mm) cc_final: 0.8589 (mm) REVERT: h 189 ASN cc_start: 0.8166 (t0) cc_final: 0.7866 (t0) REVERT: h 227 TYR cc_start: 0.8911 (m-10) cc_final: 0.7854 (m-10) REVERT: h 285 MET cc_start: 0.8268 (mtp) cc_final: 0.7920 (mtp) REVERT: h 293 ASP cc_start: 0.7314 (OUTLIER) cc_final: 0.6881 (m-30) REVERT: h 429 ASN cc_start: 0.7337 (m-40) cc_final: 0.7022 (m-40) REVERT: h 483 ASP cc_start: 0.7515 (t0) cc_final: 0.7251 (t0) REVERT: h 502 GLN cc_start: 0.8508 (pp30) cc_final: 0.8210 (pp30) REVERT: h 522 LYS cc_start: 0.9005 (tmtt) cc_final: 0.8665 (tmtt) REVERT: i 16 LYS cc_start: 0.8507 (mmtt) cc_final: 0.8199 (mmtt) REVERT: i 56 MET cc_start: 0.8310 (tpt) cc_final: 0.7919 (tmm) REVERT: i 112 ASP cc_start: 0.7845 (m-30) cc_final: 0.7218 (m-30) REVERT: i 288 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7087 (mt-10) REVERT: i 293 ASP cc_start: 0.7769 (OUTLIER) cc_final: 0.7323 (m-30) REVERT: i 323 MET cc_start: 0.8527 (mtm) cc_final: 0.8028 (mtp) REVERT: i 526 GLU cc_start: 0.8380 (tp30) cc_final: 0.8116 (tp30) REVERT: j 56 MET cc_start: 0.8216 (tpp) cc_final: 0.7846 (mmm) REVERT: j 106 LYS cc_start: 0.8767 (mtpt) cc_final: 0.8479 (mtpp) REVERT: j 301 MET cc_start: 0.9140 (mmm) cc_final: 0.8489 (mmm) REVERT: j 313 ASN cc_start: 0.8457 (m-40) cc_final: 0.7646 (t0) REVERT: j 317 ASP cc_start: 0.8552 (p0) cc_final: 0.8337 (p0) REVERT: j 321 GLN cc_start: 0.8529 (tp-100) cc_final: 0.8253 (tt0) REVERT: j 388 ASP cc_start: 0.8559 (OUTLIER) cc_final: 0.8103 (t0) REVERT: j 450 ASP cc_start: 0.8348 (m-30) cc_final: 0.8068 (m-30) REVERT: j 483 ASP cc_start: 0.6931 (t0) cc_final: 0.6611 (t0) REVERT: j 502 GLN cc_start: 0.8083 (pp30) cc_final: 0.7816 (pp30) REVERT: j 512 ASN cc_start: 0.8603 (m110) cc_final: 0.8234 (m110) REVERT: k 16 LYS cc_start: 0.8572 (mmtp) cc_final: 0.7996 (mmtm) REVERT: k 26 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7412 (mp0) REVERT: k 63 LYS cc_start: 0.8550 (ttmt) cc_final: 0.8024 (mtpp) REVERT: k 70 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7351 (pt0) REVERT: k 106 LYS cc_start: 0.8903 (mtpt) cc_final: 0.8545 (mtpp) REVERT: k 108 MET cc_start: 0.7788 (mmp) cc_final: 0.7480 (mmt) REVERT: k 145 GLU cc_start: 0.8837 (pm20) cc_final: 0.8598 (pm20) REVERT: k 176 LEU cc_start: 0.9230 (mm) cc_final: 0.8589 (mm) REVERT: k 227 TYR cc_start: 0.8908 (m-10) cc_final: 0.7861 (m-10) REVERT: k 285 MET cc_start: 0.8254 (mtp) cc_final: 0.7982 (mtp) REVERT: k 293 ASP cc_start: 0.7361 (OUTLIER) cc_final: 0.6929 (m-30) REVERT: k 344 ARG cc_start: 0.8205 (mtp-110) cc_final: 0.7996 (mtp-110) REVERT: k 447 GLU cc_start: 0.7029 (tt0) cc_final: 0.6825 (tt0) REVERT: k 502 GLN cc_start: 0.8485 (pp30) cc_final: 0.8097 (pp30) REVERT: k 522 LYS cc_start: 0.9070 (tmtt) cc_final: 0.8797 (tmtt) REVERT: l 16 LYS cc_start: 0.8485 (mmtt) cc_final: 0.8181 (mmtt) REVERT: l 26 GLU cc_start: 0.8004 (tp30) cc_final: 0.7619 (mp0) REVERT: l 56 MET cc_start: 0.8449 (tpt) cc_final: 0.8110 (tmm) REVERT: l 82 GLU cc_start: 0.7939 (pp20) cc_final: 0.7594 (pp20) REVERT: l 112 ASP cc_start: 0.7846 (m-30) cc_final: 0.7232 (m-30) REVERT: l 176 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8516 (mm) REVERT: l 213 TYR cc_start: 0.8753 (m-80) cc_final: 0.8471 (m-80) REVERT: l 275 MET cc_start: 0.8542 (mtp) cc_final: 0.8291 (mtm) REVERT: l 288 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7218 (mt-10) REVERT: l 293 ASP cc_start: 0.7688 (OUTLIER) cc_final: 0.7383 (m-30) REVERT: l 305 ASN cc_start: 0.9047 (OUTLIER) cc_final: 0.8795 (p0) REVERT: l 543 LEU cc_start: 0.9012 (tp) cc_final: 0.8471 (mt) REVERT: l 552 LYS cc_start: 0.8379 (tptt) cc_final: 0.8137 (tppt) REVERT: m 17 ASP cc_start: 0.8175 (t0) cc_final: 0.7934 (t0) REVERT: m 173 ASP cc_start: 0.8201 (m-30) cc_final: 0.7842 (m-30) REVERT: n 78 LYS cc_start: 0.8476 (mmmt) cc_final: 0.8063 (mmtt) REVERT: n 94 LEU cc_start: 0.8177 (tp) cc_final: 0.7943 (tp) REVERT: n 173 ASP cc_start: 0.7812 (m-30) cc_final: 0.7428 (m-30) REVERT: n 183 TYR cc_start: 0.8928 (m-80) cc_final: 0.8480 (m-80) REVERT: o 39 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8571 (tp) REVERT: o 136 CYS cc_start: 0.8865 (m) cc_final: 0.8432 (m) REVERT: o 164 TYR cc_start: 0.8621 (m-80) cc_final: 0.7962 (m-80) REVERT: o 173 ASP cc_start: 0.7912 (m-30) cc_final: 0.7473 (m-30) REVERT: p 17 ASP cc_start: 0.8177 (t0) cc_final: 0.7963 (t0) REVERT: p 173 ASP cc_start: 0.8182 (m-30) cc_final: 0.7838 (m-30) REVERT: q 78 LYS cc_start: 0.8473 (mmmt) cc_final: 0.8048 (mmtt) REVERT: q 173 ASP cc_start: 0.7818 (m-30) cc_final: 0.7447 (m-30) REVERT: q 183 TYR cc_start: 0.8973 (m-80) cc_final: 0.8534 (m-80) REVERT: r 39 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8601 (tp) REVERT: r 114 GLU cc_start: 0.7971 (tt0) cc_final: 0.7695 (tt0) REVERT: r 136 CYS cc_start: 0.8769 (m) cc_final: 0.8271 (m) REVERT: r 164 TYR cc_start: 0.8503 (m-80) cc_final: 0.7787 (m-80) REVERT: r 173 ASP cc_start: 0.7904 (m-30) cc_final: 0.7464 (m-30) REVERT: s 17 ASP cc_start: 0.8182 (t0) cc_final: 0.7937 (t0) REVERT: s 173 ASP cc_start: 0.8203 (m-30) cc_final: 0.7847 (m-30) REVERT: s 184 SER cc_start: 0.8416 (t) cc_final: 0.8042 (t) REVERT: t 78 LYS cc_start: 0.8480 (mmmt) cc_final: 0.8055 (mmtt) REVERT: t 170 LEU cc_start: 0.8830 (mt) cc_final: 0.8561 (mm) REVERT: t 173 ASP cc_start: 0.7791 (m-30) cc_final: 0.7411 (m-30) REVERT: t 183 TYR cc_start: 0.8937 (m-80) cc_final: 0.8497 (m-80) REVERT: u 39 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8587 (tp) REVERT: u 136 CYS cc_start: 0.8778 (m) cc_final: 0.8299 (m) REVERT: u 150 GLU cc_start: 0.7496 (pp20) cc_final: 0.7053 (pp20) REVERT: u 164 TYR cc_start: 0.8508 (m-80) cc_final: 0.7807 (m-80) REVERT: u 173 ASP cc_start: 0.7913 (m-30) cc_final: 0.7462 (m-30) REVERT: v 17 ASP cc_start: 0.8160 (t0) cc_final: 0.7953 (t0) REVERT: v 173 ASP cc_start: 0.8171 (m-30) cc_final: 0.7891 (m-30) REVERT: v 182 MET cc_start: 0.9110 (mmm) cc_final: 0.8815 (tpp) REVERT: w 173 ASP cc_start: 0.7821 (m-30) cc_final: 0.7451 (m-30) REVERT: w 183 TYR cc_start: 0.8906 (m-80) cc_final: 0.8379 (m-80) REVERT: x 39 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8533 (tp) REVERT: x 114 GLU cc_start: 0.8120 (tt0) cc_final: 0.7878 (tt0) REVERT: x 136 CYS cc_start: 0.8863 (m) cc_final: 0.8424 (m) REVERT: x 164 TYR cc_start: 0.8695 (m-80) cc_final: 0.8144 (m-80) REVERT: x 173 ASP cc_start: 0.7894 (m-30) cc_final: 0.7470 (m-30) REVERT: A 48 GLN cc_start: 0.8846 (tm-30) cc_final: 0.8214 (tm-30) REVERT: A 56 ARG cc_start: 0.7654 (ttm-80) cc_final: 0.7373 (ttm-80) REVERT: A 126 PHE cc_start: 0.7450 (t80) cc_final: 0.7144 (t80) REVERT: A 169 GLU cc_start: 0.8371 (tt0) cc_final: 0.8019 (tp30) REVERT: A 198 TRP cc_start: 0.7488 (t60) cc_final: 0.7013 (t60) REVERT: B 15 ASP cc_start: 0.7953 (m-30) cc_final: 0.7694 (m-30) REVERT: B 32 MET cc_start: 0.7988 (ttp) cc_final: 0.7519 (ttp) REVERT: B 48 GLN cc_start: 0.8797 (tm-30) cc_final: 0.8278 (tm-30) REVERT: B 198 TRP cc_start: 0.8008 (t60) cc_final: 0.7795 (t-100) REVERT: B 232 ARG cc_start: 0.7825 (ptm-80) cc_final: 0.7242 (ptm-80) REVERT: C 27 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8301 (tp) REVERT: C 48 GLN cc_start: 0.8449 (tm-30) cc_final: 0.8001 (tm-30) REVERT: C 58 LYS cc_start: 0.8835 (mttt) cc_final: 0.8547 (mtmt) REVERT: C 67 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7723 (mt0) REVERT: C 76 GLU cc_start: 0.8445 (tt0) cc_final: 0.7993 (tp30) REVERT: C 126 PHE cc_start: 0.7103 (t80) cc_final: 0.6439 (t80) REVERT: C 167 GLU cc_start: 0.8275 (tp30) cc_final: 0.7797 (tp30) REVERT: C 174 GLN cc_start: 0.8761 (mp10) cc_final: 0.8521 (mp10) REVERT: D 39 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7849 (mm-30) REVERT: D 48 GLN cc_start: 0.8930 (tm-30) cc_final: 0.8235 (tm-30) REVERT: D 198 TRP cc_start: 0.7335 (t60) cc_final: 0.7006 (t60) REVERT: D 232 ARG cc_start: 0.7738 (ptm-80) cc_final: 0.7391 (ptm-80) REVERT: E 15 ASP cc_start: 0.7943 (m-30) cc_final: 0.7694 (m-30) REVERT: E 32 MET cc_start: 0.7665 (ttp) cc_final: 0.7195 (ttp) REVERT: E 48 GLN cc_start: 0.8773 (tm-30) cc_final: 0.8051 (tm-30) REVERT: E 93 ASP cc_start: 0.8258 (m-30) cc_final: 0.7976 (m-30) REVERT: E 196 ARG cc_start: 0.7685 (ttp-110) cc_final: 0.7293 (ttp-110) REVERT: E 232 ARG cc_start: 0.7856 (ptm-80) cc_final: 0.7311 (ptm-80) REVERT: F 48 GLN cc_start: 0.8474 (tm-30) cc_final: 0.8018 (tm-30) REVERT: F 58 LYS cc_start: 0.8782 (mttt) cc_final: 0.8507 (mtmt) REVERT: F 76 GLU cc_start: 0.8372 (tt0) cc_final: 0.7692 (tp30) REVERT: F 126 PHE cc_start: 0.7136 (t80) cc_final: 0.6455 (t80) REVERT: F 167 GLU cc_start: 0.8405 (tp30) cc_final: 0.7881 (tp30) REVERT: F 174 GLN cc_start: 0.8756 (mp10) cc_final: 0.8492 (mp10) REVERT: G 39 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7863 (mm-30) REVERT: G 48 GLN cc_start: 0.8901 (tm-30) cc_final: 0.8195 (tm-30) REVERT: G 107 LEU cc_start: 0.8812 (mm) cc_final: 0.8588 (mm) REVERT: G 126 PHE cc_start: 0.7475 (t80) cc_final: 0.7201 (t80) REVERT: G 169 GLU cc_start: 0.8370 (tt0) cc_final: 0.8004 (tp30) REVERT: G 232 ARG cc_start: 0.7636 (ptm-80) cc_final: 0.7295 (ptm-80) REVERT: H 15 ASP cc_start: 0.7971 (m-30) cc_final: 0.7717 (m-30) REVERT: H 32 MET cc_start: 0.7707 (ttp) cc_final: 0.7214 (ttp) REVERT: H 48 GLN cc_start: 0.8801 (tm-30) cc_final: 0.7981 (tm-30) REVERT: I 48 GLN cc_start: 0.8449 (tm-30) cc_final: 0.7998 (tm-30) REVERT: I 58 LYS cc_start: 0.8799 (mttt) cc_final: 0.8529 (mtmt) REVERT: I 76 GLU cc_start: 0.8374 (tt0) cc_final: 0.7798 (tp30) REVERT: I 126 PHE cc_start: 0.7157 (t80) cc_final: 0.6450 (t80) REVERT: I 167 GLU cc_start: 0.8344 (tp30) cc_final: 0.7880 (tp30) REVERT: I 174 GLN cc_start: 0.8789 (mp10) cc_final: 0.8570 (mp10) REVERT: I 177 VAL cc_start: 0.9210 (t) cc_final: 0.9007 (m) REVERT: J 39 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7882 (mm-30) REVERT: J 48 GLN cc_start: 0.8853 (tm-30) cc_final: 0.8209 (tm-30) REVERT: J 126 PHE cc_start: 0.7361 (t80) cc_final: 0.7118 (t80) REVERT: J 169 GLU cc_start: 0.8366 (tt0) cc_final: 0.8032 (tp30) REVERT: K 32 MET cc_start: 0.7810 (ttp) cc_final: 0.7279 (ttp) REVERT: K 48 GLN cc_start: 0.8810 (tm-30) cc_final: 0.8280 (tm-30) REVERT: K 167 GLU cc_start: 0.8229 (tp30) cc_final: 0.7857 (tp30) REVERT: K 196 ARG cc_start: 0.7715 (ttp-110) cc_final: 0.7319 (ttp-110) REVERT: L 15 ASP cc_start: 0.8043 (m-30) cc_final: 0.7783 (m-30) REVERT: L 48 GLN cc_start: 0.8378 (tm-30) cc_final: 0.7913 (tm-30) REVERT: L 58 LYS cc_start: 0.8893 (mttt) cc_final: 0.8600 (mtmt) REVERT: L 76 GLU cc_start: 0.8382 (tt0) cc_final: 0.7671 (tp30) REVERT: L 167 GLU cc_start: 0.8278 (tp30) cc_final: 0.7808 (tp30) REVERT: L 174 GLN cc_start: 0.8760 (mp10) cc_final: 0.8534 (mp10) REVERT: L 189 VAL cc_start: 0.8170 (t) cc_final: 0.7906 (p) outliers start: 361 outliers final: 281 residues processed: 2365 average time/residue: 0.8722 time to fit residues: 3551.2889 Evaluate side-chains 2438 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 2124 time to evaluate : 8.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 52 ILE Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 242 ILE Chi-restraints excluded: chain a residue 330 SER Chi-restraints excluded: chain a residue 341 GLN Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 400 CYS Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 70 GLU Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 138 GLU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 179 PHE Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 400 CYS Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 59 VAL Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 275 MET Chi-restraints excluded: chain c residue 285 MET Chi-restraints excluded: chain c residue 293 ASP Chi-restraints excluded: chain c residue 305 ASN Chi-restraints excluded: chain c residue 374 LEU Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 429 ASN Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 475 VAL Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 301 MET Chi-restraints excluded: chain d residue 330 SER Chi-restraints excluded: chain d residue 341 GLN Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 400 CYS Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 52 ILE Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 138 GLU Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 179 PHE Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 400 CYS Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 520 ILE Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 167 MET Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 275 MET Chi-restraints excluded: chain f residue 293 ASP Chi-restraints excluded: chain f residue 305 ASN Chi-restraints excluded: chain f residue 374 LEU Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 416 LEU Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 527 ILE Chi-restraints excluded: chain g residue 52 ILE Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 60 ILE Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 252 ASN Chi-restraints excluded: chain g residue 255 TYR Chi-restraints excluded: chain g residue 301 MET Chi-restraints excluded: chain g residue 330 SER Chi-restraints excluded: chain g residue 341 GLN Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 400 CYS Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 500 LEU Chi-restraints excluded: chain h residue 52 ILE Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 179 PHE Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 400 CYS Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain h residue 520 ILE Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 167 MET Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 275 MET Chi-restraints excluded: chain i residue 293 ASP Chi-restraints excluded: chain i residue 374 LEU Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 416 LEU Chi-restraints excluded: chain i residue 429 ASN Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain j residue 52 ILE Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 330 SER Chi-restraints excluded: chain j residue 341 GLN Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 400 CYS Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 52 ILE Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 138 GLU Chi-restraints excluded: chain k residue 179 PHE Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 400 CYS Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 520 ILE Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 293 ASP Chi-restraints excluded: chain l residue 305 ASN Chi-restraints excluded: chain l residue 374 LEU Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 429 ASN Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain m residue 150 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 150 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain s residue 150 GLU Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 93 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 39 LEU Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 102 ARG Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 150 GLU Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 18 GLN Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 84 CYS Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 18 GLN Chi-restraints excluded: chain B residue 21 ASN Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain C residue 18 GLN Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 67 GLN Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 84 CYS Chi-restraints excluded: chain C residue 161 LEU Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain D residue 18 GLN Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 84 CYS Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 18 GLN Chi-restraints excluded: chain E residue 21 ASN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain F residue 18 GLN Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 84 CYS Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 18 GLN Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 84 CYS Chi-restraints excluded: chain I residue 105 SER Chi-restraints excluded: chain I residue 161 LEU Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 229 ASP Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 84 CYS Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 229 ASP Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1074 optimal weight: 0.8980 chunk 707 optimal weight: 1.9990 chunk 1139 optimal weight: 0.0470 chunk 695 optimal weight: 1.9990 chunk 540 optimal weight: 0.9980 chunk 792 optimal weight: 0.0770 chunk 1195 optimal weight: 2.9990 chunk 1100 optimal weight: 0.8980 chunk 951 optimal weight: 10.0000 chunk 98 optimal weight: 0.6980 chunk 735 optimal weight: 0.9990 overall best weight: 0.5236 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 207 ASN c 207 ASN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 252 ASN d 495 GLN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 207 ASN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 495 GLN i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 252 ASN j 495 GLN j 535 HIS ** k 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 207 ASN l 341 GLN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 22 ASN o 22 ASN p 22 ASN s 22 ASN t 22 ASN u 22 ASN v 22 ASN A 54 GLN ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 54 GLN I 54 GLN ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 GLN ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.2561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 99480 Z= 0.181 Angle : 0.559 11.084 134088 Z= 0.292 Chirality : 0.041 0.200 15420 Planarity : 0.003 0.068 17340 Dihedral : 4.496 28.343 13008 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.76 % Favored : 93.24 % Rotamer: Outliers : 3.02 % Allowed : 20.85 % Favored : 76.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.08), residues: 12108 helix: 2.23 (0.07), residues: 6240 sheet: -0.62 (0.13), residues: 1680 loop : -1.75 (0.10), residues: 4188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.002 TRP G 198 HIS 0.006 0.001 HIS H 234 PHE 0.022 0.001 PHE q 108 TYR 0.032 0.001 TYR m 120 ARG 0.016 0.000 ARG u 53 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24216 Ramachandran restraints generated. 12108 Oldfield, 0 Emsley, 12108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2491 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 2160 time to evaluate : 8.894 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 106 LYS cc_start: 0.8750 (mtpt) cc_final: 0.8447 (mtpp) REVERT: a 272 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8267 (mm-30) REVERT: a 313 ASN cc_start: 0.8446 (m-40) cc_final: 0.7631 (t0) REVERT: a 317 ASP cc_start: 0.8438 (p0) cc_final: 0.8211 (p0) REVERT: a 321 GLN cc_start: 0.8534 (tp-100) cc_final: 0.8278 (tt0) REVERT: a 388 ASP cc_start: 0.8465 (OUTLIER) cc_final: 0.7975 (t0) REVERT: a 483 ASP cc_start: 0.6792 (t0) cc_final: 0.6485 (t0) REVERT: a 502 GLN cc_start: 0.8077 (pp30) cc_final: 0.7804 (pp30) REVERT: a 512 ASN cc_start: 0.8589 (m110) cc_final: 0.8247 (m110) REVERT: a 522 LYS cc_start: 0.8972 (tmtt) cc_final: 0.8646 (tmtt) REVERT: a 535 HIS cc_start: 0.8465 (t-90) cc_final: 0.7996 (t70) REVERT: b 16 LYS cc_start: 0.8574 (mmtp) cc_final: 0.8007 (mmtm) REVERT: b 26 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: b 63 LYS cc_start: 0.8550 (ttmt) cc_final: 0.8011 (mtpp) REVERT: b 106 LYS cc_start: 0.8875 (mtpt) cc_final: 0.8531 (mtpp) REVERT: b 108 MET cc_start: 0.8316 (mmt) cc_final: 0.7700 (mmt) REVERT: b 176 LEU cc_start: 0.9247 (mm) cc_final: 0.8595 (mm) REVERT: b 189 ASN cc_start: 0.8011 (t0) cc_final: 0.7763 (t0) REVERT: b 227 TYR cc_start: 0.8913 (m-10) cc_final: 0.7869 (m-10) REVERT: b 293 ASP cc_start: 0.7333 (OUTLIER) cc_final: 0.6890 (m-30) REVERT: b 483 ASP cc_start: 0.7342 (t0) cc_final: 0.7096 (t0) REVERT: b 484 SER cc_start: 0.8579 (t) cc_final: 0.7967 (p) REVERT: b 502 GLN cc_start: 0.8492 (pp30) cc_final: 0.8106 (pp30) REVERT: b 522 LYS cc_start: 0.9079 (tmtt) cc_final: 0.8771 (tmtt) REVERT: c 16 LYS cc_start: 0.8493 (mmtt) cc_final: 0.8188 (mmtt) REVERT: c 56 MET cc_start: 0.8363 (tpt) cc_final: 0.7955 (tmm) REVERT: c 112 ASP cc_start: 0.7915 (m-30) cc_final: 0.7332 (m-30) REVERT: c 176 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8601 (mm) REVERT: c 213 TYR cc_start: 0.8814 (m-80) cc_final: 0.8547 (m-80) REVERT: c 285 MET cc_start: 0.8642 (OUTLIER) cc_final: 0.8086 (mtp) REVERT: c 288 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7080 (mt-10) REVERT: c 293 ASP cc_start: 0.7873 (OUTLIER) cc_final: 0.7547 (m-30) REVERT: c 305 ASN cc_start: 0.9063 (OUTLIER) cc_final: 0.8815 (p0) REVERT: c 512 ASN cc_start: 0.8067 (m110) cc_final: 0.7832 (m110) REVERT: c 543 LEU cc_start: 0.8956 (tp) cc_final: 0.8403 (mt) REVERT: d 56 MET cc_start: 0.7913 (tpt) cc_final: 0.7578 (tpp) REVERT: d 301 MET cc_start: 0.8990 (mmp) cc_final: 0.8615 (mmp) REVERT: d 313 ASN cc_start: 0.8474 (m-40) cc_final: 0.7669 (t0) REVERT: d 317 ASP cc_start: 0.8539 (p0) cc_final: 0.8201 (p0) REVERT: d 321 GLN cc_start: 0.8545 (tp-100) cc_final: 0.8283 (tt0) REVERT: d 368 GLN cc_start: 0.7481 (mm110) cc_final: 0.7260 (mm110) REVERT: d 388 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.8078 (t0) REVERT: d 450 ASP cc_start: 0.8394 (m-30) cc_final: 0.8120 (m-30) REVERT: d 483 ASP cc_start: 0.6918 (t0) cc_final: 0.6607 (t0) REVERT: d 512 ASN cc_start: 0.8587 (m110) cc_final: 0.8221 (m110) REVERT: d 522 LYS cc_start: 0.8956 (tmtt) cc_final: 0.8585 (tmtt) REVERT: d 535 HIS cc_start: 0.8446 (t-90) cc_final: 0.8004 (t70) REVERT: e 16 LYS cc_start: 0.8572 (mmtp) cc_final: 0.7998 (mmtm) REVERT: e 26 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: e 63 LYS cc_start: 0.8549 (ttmt) cc_final: 0.8014 (mtpp) REVERT: e 106 LYS cc_start: 0.8885 (mtpt) cc_final: 0.8531 (mtpp) REVERT: e 108 MET cc_start: 0.8363 (mmt) cc_final: 0.7607 (mmt) REVERT: e 176 LEU cc_start: 0.9264 (mm) cc_final: 0.8786 (mm) REVERT: e 189 ASN cc_start: 0.8022 (t0) cc_final: 0.7764 (t0) REVERT: e 227 TYR cc_start: 0.8911 (m-10) cc_final: 0.7858 (m-10) REVERT: e 293 ASP cc_start: 0.7328 (OUTLIER) cc_final: 0.6867 (m-30) REVERT: e 429 ASN cc_start: 0.7341 (m-40) cc_final: 0.7049 (m-40) REVERT: e 483 ASP cc_start: 0.7350 (t0) cc_final: 0.7100 (t0) REVERT: e 484 SER cc_start: 0.8607 (t) cc_final: 0.7985 (p) REVERT: e 502 GLN cc_start: 0.8507 (pp30) cc_final: 0.8205 (pp30) REVERT: e 522 LYS cc_start: 0.9069 (tmtt) cc_final: 0.8782 (tmtt) REVERT: e 544 SER cc_start: 0.8371 (t) cc_final: 0.8112 (t) REVERT: f 16 LYS cc_start: 0.8508 (mmtt) cc_final: 0.8208 (mmtt) REVERT: f 56 MET cc_start: 0.8311 (tpt) cc_final: 0.7924 (tmm) REVERT: f 82 GLU cc_start: 0.7957 (pp20) cc_final: 0.7605 (pp20) REVERT: f 112 ASP cc_start: 0.7894 (m-30) cc_final: 0.7309 (m-30) REVERT: f 176 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8496 (mm) REVERT: f 279 MET cc_start: 0.8377 (ptm) cc_final: 0.8160 (ptm) REVERT: f 288 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7100 (mt-10) REVERT: f 293 ASP cc_start: 0.7731 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: f 305 ASN cc_start: 0.9055 (OUTLIER) cc_final: 0.8798 (p0) REVERT: f 512 ASN cc_start: 0.8022 (m110) cc_final: 0.7770 (m110) REVERT: f 526 GLU cc_start: 0.8359 (tp30) cc_final: 0.8094 (tp30) REVERT: f 543 LEU cc_start: 0.8958 (tp) cc_final: 0.8465 (mt) REVERT: g 189 ASN cc_start: 0.8068 (t0) cc_final: 0.7821 (t0) REVERT: g 301 MET cc_start: 0.8978 (OUTLIER) cc_final: 0.8643 (mmp) REVERT: g 313 ASN cc_start: 0.8437 (m-40) cc_final: 0.7622 (t0) REVERT: g 317 ASP cc_start: 0.8470 (p0) cc_final: 0.8169 (p0) REVERT: g 321 GLN cc_start: 0.8542 (tp-100) cc_final: 0.8271 (tt0) REVERT: g 334 GLN cc_start: 0.8728 (mm-40) cc_final: 0.8410 (mm-40) REVERT: g 388 ASP cc_start: 0.8521 (OUTLIER) cc_final: 0.8111 (t0) REVERT: g 450 ASP cc_start: 0.8365 (m-30) cc_final: 0.8085 (m-30) REVERT: g 483 ASP cc_start: 0.6880 (t0) cc_final: 0.6577 (t0) REVERT: g 502 GLN cc_start: 0.8074 (pp30) cc_final: 0.7808 (pp30) REVERT: g 512 ASN cc_start: 0.8616 (m110) cc_final: 0.8254 (m110) REVERT: g 522 LYS cc_start: 0.8994 (tmtt) cc_final: 0.8691 (tmtt) REVERT: g 535 HIS cc_start: 0.8475 (t-90) cc_final: 0.8019 (t70) REVERT: g 543 LEU cc_start: 0.8696 (tp) cc_final: 0.8449 (tp) REVERT: h 16 LYS cc_start: 0.8573 (mmtp) cc_final: 0.8313 (mmtt) REVERT: h 63 LYS cc_start: 0.8588 (ttmt) cc_final: 0.7776 (mtpp) REVERT: h 70 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.7298 (pt0) REVERT: h 106 LYS cc_start: 0.8887 (mtpt) cc_final: 0.8558 (mtpp) REVERT: h 176 LEU cc_start: 0.9249 (mm) cc_final: 0.8591 (mm) REVERT: h 189 ASN cc_start: 0.8178 (t0) cc_final: 0.7884 (t0) REVERT: h 227 TYR cc_start: 0.8901 (m-10) cc_final: 0.7854 (m-10) REVERT: h 285 MET cc_start: 0.8264 (mtp) cc_final: 0.7914 (mtp) REVERT: h 293 ASP cc_start: 0.7297 (OUTLIER) cc_final: 0.6865 (m-30) REVERT: h 429 ASN cc_start: 0.7434 (m-40) cc_final: 0.7034 (m-40) REVERT: h 441 LYS cc_start: 0.8901 (mtpt) cc_final: 0.8683 (mtpp) REVERT: h 483 ASP cc_start: 0.7509 (t0) cc_final: 0.7244 (t0) REVERT: h 502 GLN cc_start: 0.8511 (pp30) cc_final: 0.8211 (pp30) REVERT: h 522 LYS cc_start: 0.9008 (tmtt) cc_final: 0.8654 (tmtt) REVERT: i 16 LYS cc_start: 0.8505 (mmtt) cc_final: 0.8206 (mmtt) REVERT: i 56 MET cc_start: 0.8322 (tpt) cc_final: 0.7921 (tmm) REVERT: i 112 ASP cc_start: 0.7821 (m-30) cc_final: 0.7213 (m-30) REVERT: i 288 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7057 (mt-10) REVERT: i 293 ASP cc_start: 0.7503 (OUTLIER) cc_final: 0.7140 (m-30) REVERT: i 323 MET cc_start: 0.8616 (mtm) cc_final: 0.8154 (mtp) REVERT: i 375 MET cc_start: 0.8756 (mmp) cc_final: 0.8485 (mmp) REVERT: i 543 LEU cc_start: 0.9062 (tp) cc_final: 0.8601 (mt) REVERT: j 56 MET cc_start: 0.8198 (tpp) cc_final: 0.7810 (mmm) REVERT: j 106 LYS cc_start: 0.8748 (mtpt) cc_final: 0.8467 (mtpp) REVERT: j 301 MET cc_start: 0.9138 (mmm) cc_final: 0.8470 (mmm) REVERT: j 313 ASN cc_start: 0.8468 (m-40) cc_final: 0.7654 (t0) REVERT: j 317 ASP cc_start: 0.8554 (p0) cc_final: 0.8336 (p0) REVERT: j 321 GLN cc_start: 0.8530 (tp-100) cc_final: 0.8258 (tt0) REVERT: j 388 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.8075 (t0) REVERT: j 450 ASP cc_start: 0.8360 (m-30) cc_final: 0.8090 (m-30) REVERT: j 483 ASP cc_start: 0.6915 (t0) cc_final: 0.6610 (t0) REVERT: j 502 GLN cc_start: 0.8087 (pp30) cc_final: 0.7815 (pp30) REVERT: j 512 ASN cc_start: 0.8582 (m110) cc_final: 0.8226 (m110) REVERT: k 16 LYS cc_start: 0.8564 (mmtp) cc_final: 0.7984 (mmtm) REVERT: k 26 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7446 (mp0) REVERT: k 63 LYS cc_start: 0.8544 (ttmt) cc_final: 0.8011 (mtpp) REVERT: k 70 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7335 (pt0) REVERT: k 106 LYS cc_start: 0.8887 (mtpt) cc_final: 0.8537 (mtpp) REVERT: k 108 MET cc_start: 0.7790 (mmp) cc_final: 0.7476 (mmt) REVERT: k 145 GLU cc_start: 0.8834 (pm20) cc_final: 0.8590 (pm20) REVERT: k 176 LEU cc_start: 0.9300 (mm) cc_final: 0.8888 (mm) REVERT: k 227 TYR cc_start: 0.8906 (m-10) cc_final: 0.7864 (m-10) REVERT: k 285 MET cc_start: 0.8257 (mtp) cc_final: 0.7972 (mtp) REVERT: k 293 ASP cc_start: 0.7358 (OUTLIER) cc_final: 0.6914 (m-30) REVERT: k 344 ARG cc_start: 0.8203 (mtp-110) cc_final: 0.8003 (mtp-110) REVERT: k 502 GLN cc_start: 0.8481 (pp30) cc_final: 0.8096 (pp30) REVERT: k 522 LYS cc_start: 0.9077 (tmtt) cc_final: 0.8760 (tmtt) REVERT: l 16 LYS cc_start: 0.8498 (mmtt) cc_final: 0.8176 (mmtt) REVERT: l 26 GLU cc_start: 0.8002 (tp30) cc_final: 0.7618 (mp0) REVERT: l 56 MET cc_start: 0.8439 (tpt) cc_final: 0.8096 (tmm) REVERT: l 82 GLU cc_start: 0.7940 (pp20) cc_final: 0.7588 (pp20) REVERT: l 112 ASP cc_start: 0.7829 (m-30) cc_final: 0.7216 (m-30) REVERT: l 176 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8498 (mm) REVERT: l 213 TYR cc_start: 0.8750 (m-80) cc_final: 0.8463 (m-80) REVERT: l 288 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7223 (mt-10) REVERT: l 293 ASP cc_start: 0.7676 (OUTLIER) cc_final: 0.7330 (m-30) REVERT: l 305 ASN cc_start: 0.9048 (OUTLIER) cc_final: 0.8799 (p0) REVERT: l 543 LEU cc_start: 0.8987 (tp) cc_final: 0.8416 (mt) REVERT: l 552 LYS cc_start: 0.8374 (tptt) cc_final: 0.8135 (tppt) REVERT: m 17 ASP cc_start: 0.8173 (t0) cc_final: 0.7953 (t0) REVERT: m 173 ASP cc_start: 0.8155 (m-30) cc_final: 0.7867 (m-30) REVERT: n 61 ARG cc_start: 0.8113 (mtt90) cc_final: 0.7906 (mtt90) REVERT: n 72 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.6778 (pp20) REVERT: n 78 LYS cc_start: 0.8464 (mmmt) cc_final: 0.8059 (mmtt) REVERT: n 94 LEU cc_start: 0.8174 (tp) cc_final: 0.7942 (tp) REVERT: n 173 ASP cc_start: 0.7802 (m-30) cc_final: 0.7438 (m-30) REVERT: n 183 TYR cc_start: 0.8929 (m-80) cc_final: 0.8471 (m-80) REVERT: o 39 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8422 (tp) REVERT: o 136 CYS cc_start: 0.8865 (m) cc_final: 0.8425 (m) REVERT: o 164 TYR cc_start: 0.8599 (m-80) cc_final: 0.7889 (m-80) REVERT: o 173 ASP cc_start: 0.7967 (m-30) cc_final: 0.7509 (m-30) REVERT: p 17 ASP cc_start: 0.8181 (t0) cc_final: 0.7966 (t0) REVERT: p 173 ASP cc_start: 0.8124 (m-30) cc_final: 0.7844 (m-30) REVERT: q 72 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6567 (pp20) REVERT: q 173 ASP cc_start: 0.7811 (m-30) cc_final: 0.7435 (m-30) REVERT: q 183 TYR cc_start: 0.8934 (m-80) cc_final: 0.8468 (m-80) REVERT: r 39 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8512 (tp) REVERT: r 136 CYS cc_start: 0.8766 (m) cc_final: 0.8272 (m) REVERT: r 164 TYR cc_start: 0.8484 (m-80) cc_final: 0.7765 (m-80) REVERT: r 173 ASP cc_start: 0.7905 (m-30) cc_final: 0.7453 (m-30) REVERT: s 17 ASP cc_start: 0.8177 (t0) cc_final: 0.7941 (t0) REVERT: s 173 ASP cc_start: 0.8159 (m-30) cc_final: 0.7903 (m-30) REVERT: s 184 SER cc_start: 0.8349 (t) cc_final: 0.8000 (t) REVERT: t 78 LYS cc_start: 0.8472 (mmmt) cc_final: 0.8058 (mmtt) REVERT: t 170 LEU cc_start: 0.8829 (mt) cc_final: 0.8565 (mm) REVERT: t 173 ASP cc_start: 0.7783 (m-30) cc_final: 0.7403 (m-30) REVERT: t 183 TYR cc_start: 0.8940 (m-80) cc_final: 0.8501 (m-80) REVERT: u 39 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8496 (tp) REVERT: u 136 CYS cc_start: 0.8779 (m) cc_final: 0.8289 (m) REVERT: u 150 GLU cc_start: 0.7504 (pp20) cc_final: 0.7046 (pp20) REVERT: u 164 TYR cc_start: 0.8492 (m-80) cc_final: 0.7777 (m-80) REVERT: u 173 ASP cc_start: 0.7933 (m-30) cc_final: 0.7468 (m-30) REVERT: v 173 ASP cc_start: 0.8153 (m-30) cc_final: 0.7879 (m-30) REVERT: v 182 MET cc_start: 0.9140 (mmm) cc_final: 0.8834 (tpp) REVERT: w 173 ASP cc_start: 0.7814 (m-30) cc_final: 0.7447 (m-30) REVERT: w 183 TYR cc_start: 0.8964 (m-80) cc_final: 0.8462 (m-80) REVERT: x 39 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8432 (tp) REVERT: x 136 CYS cc_start: 0.8863 (m) cc_final: 0.8426 (m) REVERT: x 164 TYR cc_start: 0.8619 (m-80) cc_final: 0.8031 (m-80) REVERT: x 173 ASP cc_start: 0.7955 (m-30) cc_final: 0.7508 (m-30) REVERT: A 48 GLN cc_start: 0.8888 (tm-30) cc_final: 0.8193 (tm-30) REVERT: A 56 ARG cc_start: 0.7426 (ttm-80) cc_final: 0.7051 (ttm-80) REVERT: A 126 PHE cc_start: 0.7431 (t80) cc_final: 0.7129 (t80) REVERT: A 167 GLU cc_start: 0.8448 (tp30) cc_final: 0.8223 (tp30) REVERT: A 169 GLU cc_start: 0.8362 (tt0) cc_final: 0.8015 (tp30) REVERT: A 198 TRP cc_start: 0.7358 (t60) cc_final: 0.7000 (t60) REVERT: B 32 MET cc_start: 0.7623 (ttp) cc_final: 0.7133 (ttp) REVERT: B 48 GLN cc_start: 0.8831 (tm-30) cc_final: 0.8297 (tm-30) REVERT: B 198 TRP cc_start: 0.8013 (t60) cc_final: 0.7807 (t-100) REVERT: B 232 ARG cc_start: 0.7825 (ptm-80) cc_final: 0.7215 (ptm-80) REVERT: C 27 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8286 (tp) REVERT: C 48 GLN cc_start: 0.8451 (tm-30) cc_final: 0.8017 (tm-30) REVERT: C 58 LYS cc_start: 0.8849 (mttt) cc_final: 0.8564 (mtmt) REVERT: C 76 GLU cc_start: 0.8471 (tt0) cc_final: 0.7991 (tp30) REVERT: C 126 PHE cc_start: 0.7123 (t80) cc_final: 0.6447 (t80) REVERT: C 167 GLU cc_start: 0.8270 (tp30) cc_final: 0.7790 (tp30) REVERT: C 174 GLN cc_start: 0.8761 (mp10) cc_final: 0.8528 (mp10) REVERT: D 39 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7853 (mm-30) REVERT: D 48 GLN cc_start: 0.8948 (tm-30) cc_final: 0.8220 (tm-30) REVERT: D 232 ARG cc_start: 0.7742 (ptm-80) cc_final: 0.7388 (ptm-80) REVERT: E 32 MET cc_start: 0.7655 (ttp) cc_final: 0.7173 (ttp) REVERT: E 48 GLN cc_start: 0.8803 (tm-30) cc_final: 0.8374 (tm-30) REVERT: E 93 ASP cc_start: 0.8262 (m-30) cc_final: 0.7990 (m-30) REVERT: E 196 ARG cc_start: 0.7733 (ttp-110) cc_final: 0.7333 (ttp-110) REVERT: E 232 ARG cc_start: 0.7856 (ptm-80) cc_final: 0.7267 (ptm-80) REVERT: F 48 GLN cc_start: 0.8455 (tm-30) cc_final: 0.8017 (tm-30) REVERT: F 58 LYS cc_start: 0.8836 (mttt) cc_final: 0.8570 (mtmt) REVERT: F 76 GLU cc_start: 0.8371 (tt0) cc_final: 0.7689 (tp30) REVERT: F 126 PHE cc_start: 0.7129 (t80) cc_final: 0.6498 (t80) REVERT: F 167 GLU cc_start: 0.8400 (tp30) cc_final: 0.7872 (tp30) REVERT: F 174 GLN cc_start: 0.8755 (mp10) cc_final: 0.8546 (mp10) REVERT: G 39 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7853 (mm-30) REVERT: G 48 GLN cc_start: 0.8902 (tm-30) cc_final: 0.8204 (tm-30) REVERT: G 126 PHE cc_start: 0.7460 (t80) cc_final: 0.7184 (t80) REVERT: G 169 GLU cc_start: 0.8368 (tt0) cc_final: 0.7996 (tp30) REVERT: G 198 TRP cc_start: 0.6957 (t60) cc_final: 0.6608 (t60) REVERT: G 232 ARG cc_start: 0.7645 (ptm-80) cc_final: 0.7331 (ptm-80) REVERT: H 15 ASP cc_start: 0.7969 (m-30) cc_final: 0.7711 (m-30) REVERT: H 32 MET cc_start: 0.7661 (ttp) cc_final: 0.7187 (ttp) REVERT: H 48 GLN cc_start: 0.8773 (tm-30) cc_final: 0.7934 (tm-30) REVERT: I 48 GLN cc_start: 0.8498 (tm-30) cc_final: 0.8023 (tm-30) REVERT: I 58 LYS cc_start: 0.8793 (mttt) cc_final: 0.8499 (mtmt) REVERT: I 76 GLU cc_start: 0.8370 (tt0) cc_final: 0.7660 (tp30) REVERT: I 126 PHE cc_start: 0.7168 (t80) cc_final: 0.6456 (t80) REVERT: I 167 GLU cc_start: 0.8339 (tp30) cc_final: 0.7786 (tp30) REVERT: I 174 GLN cc_start: 0.8793 (mp10) cc_final: 0.8569 (mp10) REVERT: I 177 VAL cc_start: 0.9208 (t) cc_final: 0.9003 (m) REVERT: J 39 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7882 (mm-30) REVERT: J 48 GLN cc_start: 0.8851 (tm-30) cc_final: 0.8194 (tm-30) REVERT: J 126 PHE cc_start: 0.7346 (t80) cc_final: 0.7099 (t80) REVERT: J 169 GLU cc_start: 0.8344 (tt0) cc_final: 0.8023 (tp30) REVERT: K 1 MET cc_start: 0.8445 (ttp) cc_final: 0.8238 (ppp) REVERT: K 32 MET cc_start: 0.7799 (ttp) cc_final: 0.7260 (ttp) REVERT: K 48 GLN cc_start: 0.8841 (tm-30) cc_final: 0.8299 (tm-30) REVERT: K 167 GLU cc_start: 0.8215 (tp30) cc_final: 0.7826 (tp30) REVERT: L 15 ASP cc_start: 0.8038 (m-30) cc_final: 0.7786 (m-30) REVERT: L 48 GLN cc_start: 0.8348 (tm-30) cc_final: 0.7883 (tm-30) REVERT: L 58 LYS cc_start: 0.8882 (mttt) cc_final: 0.8605 (mtmt) REVERT: L 76 GLU cc_start: 0.8372 (tt0) cc_final: 0.7669 (tp30) REVERT: L 167 GLU cc_start: 0.8279 (tp30) cc_final: 0.7725 (tp30) REVERT: L 174 GLN cc_start: 0.8766 (mp10) cc_final: 0.8530 (mp10) REVERT: L 189 VAL cc_start: 0.8167 (t) cc_final: 0.7865 (p) REVERT: L 225 LEU cc_start: 0.8834 (tp) cc_final: 0.8623 (tp) outliers start: 331 outliers final: 278 residues processed: 2344 average time/residue: 0.8865 time to fit residues: 3585.4202 Evaluate side-chains 2429 residues out of total 10992 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 2119 time to evaluate : 8.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 52 ILE Chi-restraints excluded: chain a residue 57 PHE Chi-restraints excluded: chain a residue 70 GLU Chi-restraints excluded: chain a residue 176 LEU Chi-restraints excluded: chain a residue 230 GLU Chi-restraints excluded: chain a residue 330 SER Chi-restraints excluded: chain a residue 341 GLN Chi-restraints excluded: chain a residue 388 ASP Chi-restraints excluded: chain a residue 400 CYS Chi-restraints excluded: chain a residue 444 LEU Chi-restraints excluded: chain b residue 26 GLU Chi-restraints excluded: chain b residue 52 ILE Chi-restraints excluded: chain b residue 57 PHE Chi-restraints excluded: chain b residue 127 VAL Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 179 PHE Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 255 TYR Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 388 ASP Chi-restraints excluded: chain b residue 400 CYS Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 434 LEU Chi-restraints excluded: chain b residue 520 ILE Chi-restraints excluded: chain c residue 57 PHE Chi-restraints excluded: chain c residue 59 VAL Chi-restraints excluded: chain c residue 127 VAL Chi-restraints excluded: chain c residue 176 LEU Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 255 TYR Chi-restraints excluded: chain c residue 275 MET Chi-restraints excluded: chain c residue 285 MET Chi-restraints excluded: chain c residue 293 ASP Chi-restraints excluded: chain c residue 305 ASN Chi-restraints excluded: chain c residue 374 LEU Chi-restraints excluded: chain c residue 400 CYS Chi-restraints excluded: chain c residue 429 ASN Chi-restraints excluded: chain c residue 444 LEU Chi-restraints excluded: chain c residue 475 VAL Chi-restraints excluded: chain c residue 500 LEU Chi-restraints excluded: chain d residue 57 PHE Chi-restraints excluded: chain d residue 59 VAL Chi-restraints excluded: chain d residue 60 ILE Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 230 GLU Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 330 SER Chi-restraints excluded: chain d residue 341 GLN Chi-restraints excluded: chain d residue 388 ASP Chi-restraints excluded: chain d residue 400 CYS Chi-restraints excluded: chain d residue 444 LEU Chi-restraints excluded: chain d residue 500 LEU Chi-restraints excluded: chain e residue 26 GLU Chi-restraints excluded: chain e residue 52 ILE Chi-restraints excluded: chain e residue 57 PHE Chi-restraints excluded: chain e residue 127 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 183 VAL Chi-restraints excluded: chain e residue 255 TYR Chi-restraints excluded: chain e residue 293 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 416 LEU Chi-restraints excluded: chain e residue 489 ASP Chi-restraints excluded: chain e residue 520 ILE Chi-restraints excluded: chain f residue 57 PHE Chi-restraints excluded: chain f residue 70 GLU Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 167 MET Chi-restraints excluded: chain f residue 176 LEU Chi-restraints excluded: chain f residue 177 LEU Chi-restraints excluded: chain f residue 255 TYR Chi-restraints excluded: chain f residue 275 MET Chi-restraints excluded: chain f residue 293 ASP Chi-restraints excluded: chain f residue 305 ASN Chi-restraints excluded: chain f residue 374 LEU Chi-restraints excluded: chain f residue 400 CYS Chi-restraints excluded: chain f residue 416 LEU Chi-restraints excluded: chain f residue 444 LEU Chi-restraints excluded: chain f residue 500 LEU Chi-restraints excluded: chain f residue 527 ILE Chi-restraints excluded: chain g residue 52 ILE Chi-restraints excluded: chain g residue 57 PHE Chi-restraints excluded: chain g residue 59 VAL Chi-restraints excluded: chain g residue 70 GLU Chi-restraints excluded: chain g residue 176 LEU Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain g residue 230 GLU Chi-restraints excluded: chain g residue 301 MET Chi-restraints excluded: chain g residue 330 SER Chi-restraints excluded: chain g residue 341 GLN Chi-restraints excluded: chain g residue 388 ASP Chi-restraints excluded: chain g residue 400 CYS Chi-restraints excluded: chain g residue 416 LEU Chi-restraints excluded: chain g residue 442 SER Chi-restraints excluded: chain g residue 444 LEU Chi-restraints excluded: chain g residue 500 LEU Chi-restraints excluded: chain h residue 52 ILE Chi-restraints excluded: chain h residue 57 PHE Chi-restraints excluded: chain h residue 70 GLU Chi-restraints excluded: chain h residue 127 VAL Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 255 TYR Chi-restraints excluded: chain h residue 293 ASP Chi-restraints excluded: chain h residue 388 ASP Chi-restraints excluded: chain h residue 400 CYS Chi-restraints excluded: chain h residue 416 LEU Chi-restraints excluded: chain h residue 489 ASP Chi-restraints excluded: chain h residue 518 LEU Chi-restraints excluded: chain h residue 520 ILE Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 57 PHE Chi-restraints excluded: chain i residue 127 VAL Chi-restraints excluded: chain i residue 167 MET Chi-restraints excluded: chain i residue 177 LEU Chi-restraints excluded: chain i residue 255 TYR Chi-restraints excluded: chain i residue 275 MET Chi-restraints excluded: chain i residue 293 ASP Chi-restraints excluded: chain i residue 374 LEU Chi-restraints excluded: chain i residue 400 CYS Chi-restraints excluded: chain i residue 416 LEU Chi-restraints excluded: chain i residue 429 ASN Chi-restraints excluded: chain i residue 444 LEU Chi-restraints excluded: chain j residue 52 ILE Chi-restraints excluded: chain j residue 57 PHE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 70 GLU Chi-restraints excluded: chain j residue 176 LEU Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 230 GLU Chi-restraints excluded: chain j residue 252 ASN Chi-restraints excluded: chain j residue 330 SER Chi-restraints excluded: chain j residue 341 GLN Chi-restraints excluded: chain j residue 388 ASP Chi-restraints excluded: chain j residue 400 CYS Chi-restraints excluded: chain j residue 416 LEU Chi-restraints excluded: chain j residue 436 PHE Chi-restraints excluded: chain j residue 444 LEU Chi-restraints excluded: chain j residue 500 LEU Chi-restraints excluded: chain k residue 26 GLU Chi-restraints excluded: chain k residue 52 ILE Chi-restraints excluded: chain k residue 57 PHE Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 179 PHE Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 255 TYR Chi-restraints excluded: chain k residue 293 ASP Chi-restraints excluded: chain k residue 388 ASP Chi-restraints excluded: chain k residue 400 CYS Chi-restraints excluded: chain k residue 416 LEU Chi-restraints excluded: chain k residue 434 LEU Chi-restraints excluded: chain k residue 489 ASP Chi-restraints excluded: chain k residue 520 ILE Chi-restraints excluded: chain l residue 57 PHE Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 167 MET Chi-restraints excluded: chain l residue 176 LEU Chi-restraints excluded: chain l residue 177 LEU Chi-restraints excluded: chain l residue 255 TYR Chi-restraints excluded: chain l residue 293 ASP Chi-restraints excluded: chain l residue 305 ASN Chi-restraints excluded: chain l residue 374 LEU Chi-restraints excluded: chain l residue 400 CYS Chi-restraints excluded: chain l residue 429 ASN Chi-restraints excluded: chain l residue 444 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain m residue 39 LEU Chi-restraints excluded: chain m residue 72 GLU Chi-restraints excluded: chain m residue 102 ARG Chi-restraints excluded: chain m residue 119 THR Chi-restraints excluded: chain m residue 150 GLU Chi-restraints excluded: chain n residue 72 GLU Chi-restraints excluded: chain n residue 93 GLU Chi-restraints excluded: chain n residue 120 TYR Chi-restraints excluded: chain n residue 182 MET Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 41 ILE Chi-restraints excluded: chain o residue 93 GLU Chi-restraints excluded: chain p residue 39 LEU Chi-restraints excluded: chain p residue 72 GLU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain p residue 119 THR Chi-restraints excluded: chain p residue 150 GLU Chi-restraints excluded: chain q residue 72 GLU Chi-restraints excluded: chain q residue 93 GLU Chi-restraints excluded: chain q residue 120 TYR Chi-restraints excluded: chain q residue 182 MET Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 93 GLU Chi-restraints excluded: chain r residue 119 THR Chi-restraints excluded: chain s residue 72 GLU Chi-restraints excluded: chain s residue 102 ARG Chi-restraints excluded: chain s residue 119 THR Chi-restraints excluded: chain s residue 150 GLU Chi-restraints excluded: chain t residue 72 GLU Chi-restraints excluded: chain t residue 93 GLU Chi-restraints excluded: chain t residue 120 TYR Chi-restraints excluded: chain t residue 182 MET Chi-restraints excluded: chain u residue 39 LEU Chi-restraints excluded: chain u residue 41 ILE Chi-restraints excluded: chain u residue 76 LEU Chi-restraints excluded: chain u residue 93 GLU Chi-restraints excluded: chain u residue 119 THR Chi-restraints excluded: chain v residue 39 LEU Chi-restraints excluded: chain v residue 72 GLU Chi-restraints excluded: chain v residue 102 ARG Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 150 GLU Chi-restraints excluded: chain w residue 120 TYR Chi-restraints excluded: chain w residue 182 MET Chi-restraints excluded: chain x residue 39 LEU Chi-restraints excluded: chain x residue 41 ILE Chi-restraints excluded: chain x residue 76 LEU Chi-restraints excluded: chain x residue 93 GLU Chi-restraints excluded: chain x residue 119 THR Chi-restraints excluded: chain A residue 18 GLN Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 69 ASN Chi-restraints excluded: chain A residue 84 CYS Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 254 SER Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 63 PHE Chi-restraints excluded: chain B residue 105 SER Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain C residue 18 GLN Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 63 PHE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 84 CYS Chi-restraints excluded: chain C residue 161 LEU Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 229 ASP Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 69 ASN Chi-restraints excluded: chain D residue 84 CYS Chi-restraints excluded: chain D residue 105 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 254 SER Chi-restraints excluded: chain E residue 18 GLN Chi-restraints excluded: chain E residue 21 ASN Chi-restraints excluded: chain E residue 63 PHE Chi-restraints excluded: chain E residue 105 SER Chi-restraints excluded: chain E residue 223 VAL Chi-restraints excluded: chain E residue 229 ASP Chi-restraints excluded: chain E residue 254 SER Chi-restraints excluded: chain F residue 18 GLN Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 69 ASN Chi-restraints excluded: chain F residue 84 CYS Chi-restraints excluded: chain F residue 105 SER Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 223 VAL Chi-restraints excluded: chain F residue 229 ASP Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ASN Chi-restraints excluded: chain G residue 84 CYS Chi-restraints excluded: chain G residue 105 SER Chi-restraints excluded: chain G residue 229 ASP Chi-restraints excluded: chain G residue 254 SER Chi-restraints excluded: chain H residue 18 GLN Chi-restraints excluded: chain H residue 54 GLN Chi-restraints excluded: chain H residue 63 PHE Chi-restraints excluded: chain H residue 69 ASN Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 223 VAL Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 55 VAL Chi-restraints excluded: chain I residue 63 PHE Chi-restraints excluded: chain I residue 67 GLN Chi-restraints excluded: chain I residue 69 ASN Chi-restraints excluded: chain I residue 84 CYS Chi-restraints excluded: chain I residue 105 SER Chi-restraints excluded: chain I residue 161 LEU Chi-restraints excluded: chain I residue 223 VAL Chi-restraints excluded: chain I residue 229 ASP Chi-restraints excluded: chain I residue 254 SER Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 84 CYS Chi-restraints excluded: chain J residue 105 SER Chi-restraints excluded: chain J residue 229 ASP Chi-restraints excluded: chain J residue 254 SER Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 63 PHE Chi-restraints excluded: chain K residue 105 SER Chi-restraints excluded: chain K residue 223 VAL Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 63 PHE Chi-restraints excluded: chain L residue 69 ASN Chi-restraints excluded: chain L residue 84 CYS Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 198 TRP Chi-restraints excluded: chain L residue 223 VAL Chi-restraints excluded: chain L residue 229 ASP Chi-restraints excluded: chain L residue 254 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 583 optimal weight: 0.7980 chunk 756 optimal weight: 2.9990 chunk 1014 optimal weight: 2.9990 chunk 291 optimal weight: 2.9990 chunk 877 optimal weight: 0.9990 chunk 140 optimal weight: 0.9990 chunk 264 optimal weight: 2.9990 chunk 953 optimal weight: 0.8980 chunk 399 optimal weight: 0.0670 chunk 979 optimal weight: 3.9990 chunk 120 optimal weight: 0.6980 overall best weight: 0.6920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 252 ASN b 207 ASN c 207 ASN c 341 GLN ** c 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 252 ASN d 495 GLN e 207 ASN ** e 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 207 ASN f 341 GLN ** f 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 252 ASN g 495 GLN i 207 ASN i 341 GLN ** i 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 495 GLN ** k 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 207 ASN ** l 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 22 ASN o 22 ASN p 22 ASN s 22 ASN t 22 ASN u 22 ASN v 22 ASN ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 54 GLN ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.113946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2962 r_free = 0.2962 target = 0.092866 restraints weight = 158498.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.095576 restraints weight = 79414.654| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.097335 restraints weight = 49646.426| |-----------------------------------------------------------------------------| r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.2570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.256 99480 Z= 0.246 Angle : 0.701 59.200 134088 Z= 0.395 Chirality : 0.043 1.133 15420 Planarity : 0.004 0.154 17340 Dihedral : 4.496 28.466 13008 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 3.14 % Allowed : 20.94 % Favored : 75.91 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.08), residues: 12108 helix: 2.22 (0.07), residues: 6240 sheet: -0.62 (0.13), residues: 1680 loop : -1.75 (0.10), residues: 4188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.002 TRP G 198 HIS 0.005 0.001 HIS H 234 PHE 0.030 0.001 PHE q 108 TYR 0.049 0.001 TYR m 120 ARG 0.018 0.000 ARG q 61 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 43881.18 seconds wall clock time: 760 minutes 29.41 seconds (45629.41 seconds total)